6-azanyl-N-[1-[[1-[(1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl)amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-2-[[2-[[2-[[2-[(2-azanyl-3-phenyl-propanoyl)amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

Systemtic Name: 6-azanyl-N-[1-[[1-[(1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl)amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-2-[[2-[[2-[[2-[(2-azanyl-3-phenyl-propanoyl)amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Openeye Name: 6-amino-2-[[2-[[2-[[2-[(2-amino-3-phenyl-propanoyl)amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[1-[[2-[(1-carbamoyl-2-hydroxy-propyl)amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-2-methyl-propyl]hexanamide CAS Name: 6-amino-N-[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-3-mercapto-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[[2-[[2-[(2-amino-1-oxo-3-phenylpropyl)amino]-3-mercapto-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]hexanamide IUPAC Name: 6-amino-N-[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Traditional Name: 6-amino-N-[1-[[2-[(1-carbamoyl-2-hydroxy-propyl)amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-2-methyl-propyl]-2-[[2-[[3-(4-hydroxyphenyl)-2-[[3-mercapto-2-(phenylalanylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Formula: C50H69N11O10S2 MolecularWeight: 1048.28056

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CS)NC(=O)C(CC4=CC=CC=C4)N

Isomeric SMILES

CC(C)C(C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CS)NC(=O)C(CC4=CC=CC=C4)N

InChI

InChI=1S/C50H69N11O10S2/c1-27(2)41(50(71)59-40(26-73)49(70)61-42(28(3)62)43(53)64)60-45(66)36(15-9-10-20-51)55-47(68)38(23-31-24-54-35-14-8-7-13-33(31)35)57-46(67)37(22-30-16-18-32(63)19-17-30)56-48(69)39(25-72)58-44(65)34(52)21-29-11-5-4-6-12-29/h4-8,11-14,16-19,24,27-28,34,36-42,54,62-63,72-73H,9-10,15,20-23,25-26,51-52H2,1-3H3,(H2,53,64)(H,55,68)(H,56,69)(H,57,67)(H,58,65)(H,59,71)(H,60,66)(H,61,70)