6-azanyl-N-[1-[[1-[[1-azanyl-3-(1H-indol-3-yl)-1-oxidanylidene-propan-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-(1H-indol-3-yl)-1-oxidanylidene-propan-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-N-[1-[[2-[[2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-2-methyl-propyl]-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]hexanamide CAS Name: 6-amino-N-[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-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-(1H-indol-3-yl)-1-oxopropan-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-[[2-amino-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]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: C57H72N12O9S2 MolecularWeight: 1133.38658

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CS)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CS)NC(=O)C(CC6=CC=CC=C6)N

Isomeric SMILES

CC(C)C(C(=O)NC(CS)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CS)NC(=O)C(CC6=CC=CC=C6)N

InChI

InChI=1S/C57H72N12O9S2/c1-32(2)49(57(78)68-48(31-80)55(76)64-44(50(60)71)26-35-28-61-41-16-8-6-14-38(35)41)69-52(73)43(18-10-11-23-58)63-54(75)46(27-36-29-62-42-17-9-7-15-39(36)42)66-53(74)45(25-34-19-21-37(70)22-20-34)65-56(77)47(30-79)67-51(72)40(59)24-33-12-4-3-5-13-33/h3-9,12-17,19-22,28-29,32,40,43-49,61-62,70,79-80H,10-11,18,23-27,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73)