1.0 2020-03-10 16:59:50 UTC 2020-04-22 18:55:32 UTC BMDB0096017 BMDB96017 Somatostatin fragment 3-14 Cys-lys-asn-phe-phe-TRP-lys-THR-phe-THR-ser-cys (5S,8R,11R,14R,20R,23R,26R,29R,32R,35R,38R)-38-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]-17-(1-hydroxyethyl)-11-[(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 C72H98N16O17S2 1523.776 1522.67372717 (5S,8R,11R,14R,20R,23R,26R,29R,32R,35R,38R)-38-amino-20,35-bis(4-aminobutyl)-14,26,29-tribenzyl-32-(carbamoylmethyl)-17-(1-hydroxyethyl)-11-[(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,11R,14R,20R,23R,26R,29R,32R,35R,38R)-38-amino-20,35-bis(4-aminobutyl)-14,26,29-tribenzyl-32-(carbamoylmethyl)-17-(1-hydroxyethyl)-11-[(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 CC(O)C1NC(=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@@H](N)CSSCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)[C@H](C)O)C(O)=O InChI=1S/C72H98N16O17S2/c1-40(90)59-70(102)85-54(34-44-22-10-5-11-23-44)68(100)88-60(41(2)91)71(103)86-57(38-89)69(101)80-51(72(104)105)28-31-106-107-39-47(75)61(93)78-49(26-14-16-29-73)62(94)84-56(36-58(76)92)67(99)82-52(32-42-18-6-3-7-19-42)64(96)81-53(33-43-20-8-4-9-21-43)65(97)83-55(35-45-37-77-48-25-13-12-24-46(45)48)66(98)79-50(63(95)87-59)27-15-17-30-74/h3-13,18-25,37,40-41,47,49-57,59-60,77,89-91H,14-17,26-36,38-39,73-75H2,1-2H3,(H2,76,92)(H,78,93)(H,79,98)(H,80,101)(H,81,96)(H,82,99)(H,83,97)(H,84,94)(H,85,102)(H,86,103)(H,87,95)(H,88,100)(H,104,105)/t40?,41-,47-,49+,50+,51-,52+,53+,54+,55+,56+,57+,59?,60+/m0/s1 TZTLCJNYBHBVBN-DZCACUQDSA-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 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 Organic disulfides Organic oxides Organopnictogen compounds Primary alcohols Primary carboxylic acid amides Secondary alcohols Secondary carboxylic acid amides Substituted pyrroles 3-alkylindole 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 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 -1.75 ALOGPS logs -4.99 ALOGPS logp -6.3 ChemAxon pka_strongest_acidic 3.05 ChemAxon pka_strongest_basic 10.47 ChemAxon iupac (5S,8R,11R,14R,20R,23R,26R,29R,32R,35R,38R)-38-amino-20,35-bis(4-aminobutyl)-14,26,29-tribenzyl-32-(carbamoylmethyl)-17-(1-hydroxyethyl)-11-[(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 1523.776 ChemAxon mono_mass 1522.67372717 ChemAxon smiles CC(O)C1NC(=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@@H](N)CSSCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)[C@H](C)O)C(O)=O ChemAxon formula C72H98N16O17S2 ChemAxon inchi InChI=1S/C72H98N16O17S2/c1-40(90)59-70(102)85-54(34-44-22-10-5-11-23-44)68(100)88-60(41(2)91)71(103)86-57(38-89)69(101)80-51(72(104)105)28-31-106-107-39-47(75)61(93)78-49(26-14-16-29-73)62(94)84-56(36-58(76)92)67(99)82-52(32-42-18-6-3-7-19-42)64(96)81-53(33-43-20-8-4-9-21-43)65(97)83-55(35-45-37-77-48-25-13-12-24-46(45)48)66(98)79-50(63(95)87-59)27-15-17-30-74/h3-13,18-25,37,40-41,47,49-57,59-60,77,89-91H,14-17,26-36,38-39,73-75H2,1-2H3,(H2,76,92)(H,78,93)(H,79,98)(H,80,101)(H,81,96)(H,82,99)(H,83,97)(H,84,94)(H,85,102)(H,86,103)(H,87,95)(H,88,100)(H,104,105)/t40?,41-,47-,49+,50+,51-,52+,53+,54+,55+,56+,57+,59?,60+/m0/s1 ChemAxon inchikey TZTLCJNYBHBVBN-DZCACUQDSA-N ChemAxon polar_surface_area 555.03 ChemAxon refractivity 394.91 ChemAxon polarizability 156.04 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 20 ChemAxon donor_count 20 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 289222 Specdb::MsMs 289223 Specdb::MsMs 289224 Specdb::MsMs 328591 Specdb::MsMs 328592 Specdb::MsMs 328593 Specdb::MsMs 2724818 Specdb::MsMs 2724819 Specdb::MsMs 2724820 Specdb::MsMs 2957511 Specdb::MsMs 2957512 Specdb::MsMs 2957513 Specdb::NmrOneD 11802 Specdb::NmrOneD 11803 Specdb::NmrOneD 11804 Specdb::NmrOneD 11805 Specdb::NmrOneD 11806 Specdb::NmrOneD 11807 Specdb::NmrOneD 11808 Specdb::NmrOneD 11809 Specdb::NmrOneD 11810 Specdb::NmrOneD 11811 Specdb::NmrOneD 11812 Specdb::NmrOneD 11813 Specdb::NmrOneD 11814 Specdb::NmrOneD 11815 Specdb::NmrOneD 11816 Specdb::NmrOneD 11817 Specdb::NmrOneD 11818 Specdb::NmrOneD 11819 Specdb::NmrOneD 11820 Specdb::NmrOneD 11821 35032573 FDB029282 53481604