1.0 2020-03-10 16:59:51 UTC 2020-04-22 18:55:33 UTC BMDB0096018 BMDB96018 Somatostatin Growth hormone-inhibiting hormone (ghih) Somatotropin release-inhibiting factor (srif) Somatotropin release-inhibiting hormone (5S,8R,14R,17R,20R,23R,26R,29R,32R,35R)-38-[(2-{[(2R)-2-amino-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-20,35-bis(4-aminobutyl)-14,26,29-tribenzyl-7,10,13,16,19,22,25,28,31,34,37-undecahydroxy-32-[(C-hydroxycarbonimidoyl)methyl]-11-(1-hydroxyethyl)-17-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-23-[(1H-indol-3-yl)methyl]-1,2-dithia-6,9,12,15,18,21,24,27,30,33,36-undecaazacyclononatriaconta-6,9,12,15,18,21,24,27,30,33,36-undecaene-5-carboxylate C77H106N18O19S2 1651.905 1650.73230468 (5S,8R,14R,17R,20R,23R,26R,29R,32R,35R)-20,35-bis(4-aminobutyl)-38-{2-[(2R)-2-aminopropanamido]acetamido}-14,26,29-tribenzyl-32-(carbamoylmethyl)-11-(1-hydroxyethyl)-17-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-23-[(1H-indol-3-yl)methyl]-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-1,2-dithia-6,9,12,15,18,21,24,27,30,33,36-undecaazacyclononatriacontane-5-carboxylic acid (5S,8R,14R,17R,20R,23R,26R,29R,32R,35R)-20,35-bis(4-aminobutyl)-38-{2-[(2R)-2-aminopropanamido]acetamido}-14,26,29-tribenzyl-32-(carbamoylmethyl)-11-(1-hydroxyethyl)-17-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-23-(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-1,2-dithia-6,9,12,15,18,21,24,27,30,33,36-undecaazacyclononatriacontane-5-carboxylic acid C[C@H](O)[C@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)C(CSSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)C(C)O)C(O)=O)NC(=O)CNC(=O)[C@@H](C)N InChI=1S/C77H106N18O19S2/c1-42(80)65(101)83-39-62(100)84-60-41-116-115-32-29-53(77(113)114)87-73(109)59(40-96)93-76(112)64(44(3)98)95-72(108)56(35-47-23-11-6-12-24-47)92-75(111)63(43(2)97)94-67(103)52(28-16-18-31-79)85-70(106)57(36-48-38-82-50-26-14-13-25-49(48)50)90-69(105)55(34-46-21-9-5-10-22-46)88-68(104)54(33-45-19-7-4-8-20-45)89-71(107)58(37-61(81)99)91-66(102)51(86-74(60)110)27-15-17-30-78/h4-14,19-26,38,42-44,51-60,63-64,82,96-98H,15-18,27-37,39-41,78-80H2,1-3H3,(H2,81,99)(H,83,101)(H,84,100)(H,85,106)(H,86,110)(H,87,109)(H,88,104)(H,89,107)(H,90,105)(H,91,102)(H,92,111)(H,93,112)(H,94,103)(H,95,108)(H,113,114)/t42-,43+,44?,51-,52-,53+,54-,55-,56-,57-,58-,59-,60?,63-,64?/m1/s1 KTEPWBJBSMMZIC-LJTSQLRWSA-N belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Organic compounds Organic Polymers Polypeptides Polypeptides 3-alkylindoles Alanine and derivatives Alpha amino acid amides Amino acids Azacyclic compounds Benzene and substituted derivatives Carbonyl compounds Carboxylic acids Cyclic peptides Heteroaromatic compounds Hydrocarbon derivatives Lactams Macrolactams Monoalkylamines Monocarboxylic acids and derivatives N-acyl-alpha amino acids and derivatives Organic disulfides Organic oxides Organopnictogen compounds Primary alcohols Primary carboxylic acid amides Secondary alcohols Secondary carboxylic acid amides Substituted pyrroles 3-alkylindole Alanine or derivatives Alcohol Alpha-amino acid amide Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Cyclic alpha peptide Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Lactam Macrolactam Monocarboxylic acid or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-substituted-alpha-amino acid Organic disulfide Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Polypeptide Primary alcohol Primary aliphatic amine Primary amine Primary carboxylic acid amide Pyrrole Secondary alcohol Secondary carboxylic acid amide Substituted pyrrole Aromatic heteropolycyclic compounds logp -1.81 ALOGPS logs -4.91 ALOGPS logp -7.9 ChemAxon pka_strongest_acidic 3.01 ChemAxon pka_strongest_basic 10.47 ChemAxon iupac (5S,8R,14R,17R,20R,23R,26R,29R,32R,35R)-20,35-bis(4-aminobutyl)-38-{2-[(2R)-2-aminopropanamido]acetamido}-14,26,29-tribenzyl-32-(carbamoylmethyl)-11-(1-hydroxyethyl)-17-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-23-[(1H-indol-3-yl)methyl]-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-1,2-dithia-6,9,12,15,18,21,24,27,30,33,36-undecaazacyclononatriacontane-5-carboxylic acid ChemAxon average_mass 1651.905 ChemAxon mono_mass 1650.73230468 ChemAxon smiles C[C@H](O)[C@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)C(CSSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)C(C)O)C(O)=O)NC(=O)CNC(=O)[C@@H](C)N ChemAxon formula C77H106N18O19S2 ChemAxon inchi InChI=1S/C77H106N18O19S2/c1-42(80)65(101)83-39-62(100)84-60-41-116-115-32-29-53(77(113)114)87-73(109)59(40-96)93-76(112)64(44(3)98)95-72(108)56(35-47-23-11-6-12-24-47)92-75(111)63(43(2)97)94-67(103)52(28-16-18-31-79)85-70(106)57(36-48-38-82-50-26-14-13-25-49(48)50)90-69(105)55(34-46-21-9-5-10-22-46)88-68(104)54(33-45-19-7-4-8-20-45)89-71(107)58(37-61(81)99)91-66(102)51(86-74(60)110)27-15-17-30-78/h4-14,19-26,38,42-44,51-60,63-64,82,96-98H,15-18,27-37,39-41,78-80H2,1-3H3,(H2,81,99)(H,83,101)(H,84,100)(H,85,106)(H,86,110)(H,87,109)(H,88,104)(H,89,107)(H,90,105)(H,91,102)(H,92,111)(H,93,112)(H,94,103)(H,95,108)(H,113,114)/t42-,43+,44?,51-,52-,53+,54-,55-,56-,57-,58-,59-,60?,63-,64?/m1/s1 ChemAxon inchikey KTEPWBJBSMMZIC-LJTSQLRWSA-N ChemAxon polar_surface_area 613.23 ChemAxon refractivity 425.02 ChemAxon polarizability 168.82 ChemAxon rotatable_bond_count 26 ChemAxon acceptor_count 22 ChemAxon donor_count 22 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon number_of_rings 6 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 294922 Specdb::MsMs 294923 Specdb::MsMs 294924 Specdb::MsMs 335791 Specdb::MsMs 335792 Specdb::MsMs 335793 Specdb::MsMs 2301933 Specdb::MsMs 2301934 Specdb::MsMs 2301935 Specdb::MsMs 3064397 Specdb::MsMs 3064398 Specdb::MsMs 3064399 Specdb::NmrOneD 152090 Specdb::NmrOneD 152091 Specdb::NmrOneD 152092 Specdb::NmrOneD 152093 Specdb::NmrOneD 152094 Specdb::NmrOneD 152095 Specdb::NmrOneD 152096 Specdb::NmrOneD 152097 Specdb::NmrOneD 152098 Specdb::NmrOneD 152099 Specdb::NmrOneD 152100 Specdb::NmrOneD 152101 Specdb::NmrOneD 152102 Specdb::NmrOneD 152103 Specdb::NmrOneD 152104 Specdb::NmrOneD 152105 Specdb::NmrOneD 152106 Specdb::NmrOneD 152107 Specdb::NmrOneD 152108 Specdb::NmrOneD 152109 35032574 FDB029283 53481605 Somatostatin