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

Systemtic Name: 6-azanyl-2-[[2-[[2-[[2-[(2-azanyl-3-naphthalen-2-yl-propanoyl)amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[1-[[1-[(1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl)amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]hexanamide Openeye Name: 6-amino-2-[[2-[[2-[[2-[[2-amino-3-(2-naphthyl)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]butyl]hexanamide CAS Name: 6-amino-N-[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-3-mercapto-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[2-[[2-[[2-[[2-amino-3-(2-naphthalenyl)-1-oxopropyl]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]-1-oxopentan-2-yl]-2-[[2-[[2-[[2-[(2-amino-3-naphthalen-2-ylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Traditional Name: 6-amino-2-[[2-[[2-[[2-[[2-amino-3-(2-naphthyl)propanoyl]amino]-3-mercapto-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[1-[[2-[(1-carbamoyl-2-hydroxy-propyl)amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]butyl]hexanamide Formula: C54H71N11O10S2 MolecularWeight: 1098.33924

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(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=CC5=CC=CC=C5C=C4)N

Isomeric SMILES

CCCC(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=CC5=CC=CC=C5C=C4)N

InChI

InChI=1S/C54H71N11O10S2/c1-3-10-40(49(70)64-45(29-77)54(75)65-46(30(2)66)47(57)68)59-50(71)41(15-8-9-22-55)60-52(73)43(26-35-27-58-39-14-7-6-13-37(35)39)62-51(72)42(25-31-17-20-36(67)21-18-31)61-53(74)44(28-76)63-48(69)38(56)24-32-16-19-33-11-4-5-12-34(33)23-32/h4-7,11-14,16-21,23,27,30,38,40-46,58,66-67,76-77H,3,8-10,15,22,24-26,28-29,55-56H2,1-2H3,(H2,57,68)(H,59,71)(H,60,73)(H,61,74)(H,62,72)(H,63,69)(H,64,70)(H,65,75)