1.0 2020-03-10 16:59:38 UTC 2020-04-22 18:55:27 UTC BMDB0096004 BMDB96004 Oxytocin 1-8 Cys-tyr-ile-GLN-asn-cys-pro-leu (2R)-2-({[(2R)-1-[(4S,10S,13S,16S)-19-amino-13-[(2R)-butan-2-yl]-6,9,12,15,18-pentahydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacyclononadeca-5,8,11,14,17-pentaene-4-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-methylpentanoate C40H60N10O12S2 937.094 936.383358814 (2R)-2-{[(2R)-1-[(4S,10S,13S,16S)-19-amino-13-[(2R)-butan-2-yl]-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacyclononadecane-4-carbonyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid (2R)-2-{[(2R)-1-[(4S,10S,13S,16S)-19-amino-13-[(2R)-butan-2-yl]-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-(C-hydroxycarbonimidoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacyclononadecane-4-carbonyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C(N)SSC[C@@H](NC(=O)C(CC(O)=N)NC(=O)[C@H](CCC(O)=N)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(O)=O InChI=1S/C40H60N10O12S2/c1-5-20(4)31-37(58)44-23(12-13-29(41)52)33(54)45-25(17-30(42)53)34(55)48-27(39(60)50-14-6-7-28(50)36(57)47-26(40(61)62)15-19(2)3)18-63-64-32(43)38(59)46-24(35(56)49-31)16-21-8-10-22(51)11-9-21/h8-11,19-20,23-28,31-32,51H,5-7,12-18,43H2,1-4H3,(H2,41,52)(H2,42,53)(H,44,58)(H,45,54)(H,46,59)(H,47,57)(H,48,55)(H,49,56)(H,61,62)/t20-,23+,24+,25?,26-,27-,28-,31+,32?/m1/s1 XGKIWGGRSRCBRX-YOKTWZFESA-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 Alpha amino acid amides Azacyclic compounds Benzene and substituted derivatives Carbonyl compounds Carboxylic acids Cyclic peptides Fatty amides Hydrocarbon derivatives Lactams Leucine and derivatives Macrolactams Monoalkylamines Monocarboxylic acids and derivatives N-acyl-alpha amino acids N-acylpyrrolidines Organic disulfides Organic oxides Organopnictogen compounds Primary carboxylic acid amides Proline and derivatives Pyrrolidinecarboxamides Secondary carboxylic acid amides Tertiary carboxylic acid amides 1-hydroxy-2-unsubstituted benzenoid Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Aromatic heteromonocyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Cyclic alpha peptide Fatty acyl Fatty amide Hydrocarbon derivative Lactam Leucine or derivatives Macrolactam Monocarboxylic acid or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acylpyrrolidine Organic disulfide Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Primary aliphatic amine Primary carboxylic acid amide Proline or derivatives Pyrrolidine Pyrrolidine carboxylic acid or derivatives Pyrrolidine-2-carboxamide Secondary carboxylic acid amide Tertiary carboxylic acid amide Aromatic heteromonocyclic compounds logp -1.82 ALOGPS logs -4.04 ALOGPS logp -8.3 ChemAxon pka_strongest_acidic -1.3 ChemAxon pka_strongest_basic 12.79 ChemAxon iupac (2R)-2-{[(2R)-1-[(4S,10S,13S,16S)-19-amino-13-[(2R)-butan-2-yl]-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacyclononadecane-4-carbonyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid ChemAxon average_mass 937.094 ChemAxon mono_mass 936.383358814 ChemAxon smiles CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C(N)SSC[C@@H](NC(=O)C(CC(O)=N)NC(=O)[C@H](CCC(O)=N)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(O)=O ChemAxon formula C40H60N10O12S2 ChemAxon inchi InChI=1S/C40H60N10O12S2/c1-5-20(4)31-37(58)44-23(12-13-29(41)52)33(54)45-25(17-30(42)53)34(55)48-27(39(60)50-14-6-7-28(50)36(57)47-26(40(61)62)15-19(2)3)18-63-64-32(43)38(59)46-24(35(56)49-31)16-21-8-10-22(51)11-9-21/h8-11,19-20,23-28,31-32,51H,5-7,12-18,43H2,1-4H3,(H2,41,52)(H2,42,53)(H,44,58)(H,45,54)(H,46,59)(H,47,57)(H,48,55)(H,49,56)(H,61,62)/t20-,23+,24+,25?,26-,27-,28-,31+,32?/m1/s1 ChemAxon inchikey XGKIWGGRSRCBRX-YOKTWZFESA-N ChemAxon polar_surface_area 366.62 ChemAxon refractivity 254.35 ChemAxon polarizability 93.65 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 15 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 296413 Specdb::MsMs 296414 Specdb::MsMs 296415 Specdb::MsMs 337708 Specdb::MsMs 337709 Specdb::MsMs 337710 Specdb::MsMs 2384453 Specdb::MsMs 2384454 Specdb::MsMs 2384455 Specdb::MsMs 2582049 Specdb::MsMs 2582050 Specdb::MsMs 2582051 Specdb::NmrOneD 98658 Specdb::NmrOneD 98659 Specdb::NmrOneD 98660 Specdb::NmrOneD 98661 Specdb::NmrOneD 98662 Specdb::NmrOneD 98663 Specdb::NmrOneD 98664 Specdb::NmrOneD 98665 Specdb::NmrOneD 98666 Specdb::NmrOneD 98667 Specdb::NmrOneD 98668 Specdb::NmrOneD 98669 Specdb::NmrOneD 98670 Specdb::NmrOneD 98671 Specdb::NmrOneD 98672 Specdb::NmrOneD 98673 Specdb::NmrOneD 98674 Specdb::NmrOneD 98675 Specdb::NmrOneD 98676 Specdb::NmrOneD 98677 FDB029259 53481590 35032563