1.0 2020-03-10 16:59:21 UTC 2020-04-22 18:55:21 UTC BMDB0095987 BMDB95987 Kinetensin H-Ile-ala-arg-arg-his-pro-tyr-phe-leu-OH I-a-R-R-H-p-y-F-L IARRHPYFL Ile-ala-arg-arg-his-pro-tyr-phe-leu Kinetensin (human) L-Ile-L-ala-L-arg-L-arg-L-his-L-pro-L-tyr-L-phe-L-leu L-Isoleucyl-L-alanyl-L-arginyl-L-arginyl-L-histidyl-L-prolyl-L-tyrosyl-L-phenylalanyl-L-leucine (2S)-2-{[(2S)-2-{[(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}-1-hydroxypropylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-4-methylpentanoate Kinetensin C56H85N17O11 1172.404 1171.661446625 (2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]-4-methylpentanoic acid (2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]-4-methylpentanoic acid 103131-69-7 CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(O)=O InChI=1S/C56H85N17O11/c1-6-32(4)45(57)52(81)66-33(5)46(75)67-38(15-10-22-63-55(58)59)47(76)68-39(16-11-23-64-56(60)61)48(77)71-42(28-36-29-62-30-65-36)53(82)73-24-12-17-44(73)51(80)70-41(27-35-18-20-37(74)21-19-35)49(78)69-40(26-34-13-8-7-9-14-34)50(79)72-43(54(83)84)25-31(2)3/h7-9,13-14,18-21,29-33,38-45,74H,6,10-12,15-17,22-28,57H2,1-5H3,(H,62,65)(H,66,81)(H,67,75)(H,68,76)(H,69,78)(H,70,80)(H,71,77)(H,72,79)(H,83,84)(H4,58,59,63)(H4,60,61,64)/t32-,33-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1 PANUJGMSOSQAAY-IHXGQVBNSA-N belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 1-hydroxy-2-unsubstituted benzenoids Alanine and derivatives Alpha amino acid amides Amino acids Amphetamines and derivatives Azacyclic compounds Carbonyl compounds Carboximidamides Carboxylic acids Guanidines Heteroaromatic compounds Histidine and derivatives Hydrocarbon derivatives Imidazolyl carboxylic acids and derivatives Isoleucine and derivatives Leucine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-L-alpha-amino acids N-acylpyrrolidines Organic oxides Organopnictogen compounds Phenylalanine and derivatives Proline and derivatives Propargyl-type 1,3-dipolar organic compounds Pyrrolidinecarboxamides Secondary carboxylic acid amides Tertiary carboxylic acid amides Tyrosine and derivatives 1-hydroxy-2-unsubstituted benzenoid Alanine or derivatives Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aromatic heteromonocyclic compound Azacycle Azole Benzenoid Carbonyl group Carboxamide group Carboximidamide Carboxylic acid Fatty acyl Fatty amide Guanidine Heteroaromatic compound Histidine or derivatives Hydrocarbon derivative Imidazole Imidazolyl carboxylic acid derivative Isoleucine or derivatives Leucine or derivatives Monocarboxylic acid or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-acyl-l-alpha-amino acid N-acylpyrrolidine N-substituted-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenylalanine or derivatives Primary aliphatic amine Primary amine Proline or derivatives Propargyl-type 1,3-dipolar organic compound Pyrrolidine Pyrrolidine carboxylic acid or derivatives Pyrrolidine-2-carboxamide Secondary carboxylic acid amide Tertiary carboxylic acid amide Tyrosine or derivatives Aromatic heteromonocyclic compounds logp -1.18 ALOGPS logs -4.83 ALOGPS logp -5 ChemAxon pka_strongest_acidic 3.59 ChemAxon pka_strongest_basic 12.21 ChemAxon iupac (2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]-4-methylpentanoic acid ChemAxon average_mass 1172.404 ChemAxon mono_mass 1171.661446625 ChemAxon smiles CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(O)=O ChemAxon formula C56H85N17O11 ChemAxon inchi InChI=1S/C56H85N17O11/c1-6-32(4)45(57)52(81)66-33(5)46(75)67-38(15-10-22-63-55(58)59)47(76)68-39(16-11-23-64-56(60)61)48(77)71-42(28-36-29-62-30-65-36)53(82)73-24-12-17-44(73)51(80)70-41(27-35-18-20-37(74)21-19-35)49(78)69-40(26-34-13-8-7-9-14-34)50(79)72-43(54(83)84)25-31(2)3/h7-9,13-14,18-21,29-33,38-45,74H,6,10-12,15-17,22-28,57H2,1-5H3,(H,62,65)(H,66,81)(H,67,75)(H,68,76)(H,69,78)(H,70,80)(H,71,77)(H,72,79)(H,83,84)(H4,58,59,63)(H4,60,61,64)/t32-,33-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1 ChemAxon inchikey PANUJGMSOSQAAY-IHXGQVBNSA-N ChemAxon polar_surface_area 460.04 ChemAxon refractivity 328.9 ChemAxon polarizability 123.57 ChemAxon rotatable_bond_count 34 ChemAxon acceptor_count 19 ChemAxon donor_count 17 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1259884 Specdb::MsMs 1259885 Specdb::MsMs 1259886 Specdb::MsMs 1375009 Specdb::MsMs 1375010 Specdb::MsMs 1375011 Specdb::MsMs 2354925 Specdb::MsMs 2354926 Specdb::MsMs 2354927 Specdb::MsMs 2608092 Specdb::MsMs 2608093 Specdb::MsMs 2608094 Specdb::NmrOneD 151950 Specdb::NmrOneD 151951 Specdb::NmrOneD 151952 Specdb::NmrOneD 151953 Specdb::NmrOneD 151954 Specdb::NmrOneD 151955 Specdb::NmrOneD 151956 Specdb::NmrOneD 151957 Specdb::NmrOneD 151958 Specdb::NmrOneD 151959 Specdb::NmrOneD 151960 Specdb::NmrOneD 151961 Specdb::NmrOneD 151962 Specdb::NmrOneD 151963 Specdb::NmrOneD 151964 Specdb::NmrOneD 151965 Specdb::NmrOneD 151966 Specdb::NmrOneD 151967 Specdb::NmrOneD 151968 Specdb::NmrOneD 151969 FDB029235 129668 147043 80144