10-(4-azanylbutyl)-N-(1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl)-19-[(2-azanyl-3-phenyl-propanoyl)amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-2-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

Systemtic Name: 10-(4-azanylbutyl)-N-(1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl)-19-[(2-azanyl-3-phenyl-propanoyl)amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-2-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide Openeye Name: 10-(4-aminobutyl)-19-[(2-amino-3-phenyl-propanoyl)amino]-N-(1-carbamoyl-2-hydroxy-propyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-2-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide CAS Name: 10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-1-oxo-3-phenylpropyl)amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-2-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide IUPAC Name: 10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-2-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide Traditional Name: 10-(4-aminobutyl)-N-(1-carbamoyl-2-hydroxy-propyl)-16-(4-hydroxybenzyl)-7-(1-hydroxyethyl)-13-(1H-indol-2-ylmethyl)-6,9,12,15,18-pentaketo-3,3-dimethyl-19-(phenylalanylamino)-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide Formula: C51H69N11O11S2 MolecularWeight: 1076.29066

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CC3=CC=CC=C3N2)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O

Isomeric SMILES

CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CC3=CC=CC=C3N2)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O

InChI

InChI=1S/C51H69N11O11S2/c1-27(63)40(43(54)66)60-50(73)42-51(3,4)75-74-26-39(59-44(67)34(53)22-29-12-6-5-7-13-29)48(71)57-37(23-30-17-19-33(65)20-18-30)46(69)58-38(25-32-24-31-14-8-9-15-35(31)55-32)47(70)56-36(16-10-11-21-52)45(68)61-41(28(2)64)49(72)62-42/h5-9,12-15,17-20,24,27-28,34,36-42,55,63-65H,10-11,16,21-23,25-26,52-53H2,1-4H3,(H2,54,66)(H,56,70)(H,57,71)(H,58,69)(H,59,67)(H,60,73)(H,61,68)(H,62,72)