10-(4-azanylbutyl)-N-(1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl)-19-[(2-azanyl-3-phenyl-propanoyl)amino]-7-(1-hydroxyethyl)-13-(1H-indol-2-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentakis(oxidanylidene)-16-(phenylmethyl)-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)-13-(1H-indol-2-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentakis(oxidanylidene)-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide Openeye Name: 10-(4-aminobutyl)-19-[(2-amino-3-phenyl-propanoyl)amino]-16-benzyl-N-(1-carbamoyl-2-hydroxy-propyl)-7-(1-hydroxyethyl)-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)-13-(1H-indol-2-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-16-(phenylmethyl)-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]-16-benzyl-7-(1-hydroxyethyl)-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)-16-benzyl-N-(1-carbamoyl-2-hydroxy-propyl)-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: C51H69N11O10S2 MolecularWeight: 1060.29126

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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=CC=C4)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=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O

InChI

InChI=1S/C51H69N11O10S2/c1-28(63)40(43(54)65)60-50(72)42-51(3,4)74-73-27-39(59-44(66)34(53)23-30-15-7-5-8-16-30)48(70)57-37(24-31-17-9-6-10-18-31)46(68)58-38(26-33-25-32-19-11-12-20-35(32)55-33)47(69)56-36(21-13-14-22-52)45(67)61-41(29(2)64)49(71)62-42/h5-12,15-20,25,28-29,34,36-42,55,63-64H,13-14,21-24,26-27,52-53H2,1-4H3,(H2,54,65)(H,56,69)(H,57,70)(H,58,68)(H,59,66)(H,60,72)(H,61,67)(H,62,71)