6-azanyl-N-[1-[[1-[(1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl)amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-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-oxidanyl-1-oxidanylidene-propan-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-[2-[[2-[(1-carbamoyl-2-hydroxy-propyl)amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]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-hydroxy-1-oxopropan-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-hydroxy-1-oxopropan-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-[2-[[2-[(1-carbamoyl-2-hydroxy-propyl)amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-1-methylol-ethyl]-2-[[2-[[3-(4-hydroxyphenyl)-2-[[3-mercapto-2-(phenylalanylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Formula: C48H65N11O11S2 MolecularWeight: 1036.2268

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)N)NC(=O)C(CS)NC(=O)C(CO)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)O

Isomeric SMILES

CC(C(C(=O)N)NC(=O)C(CS)NC(=O)C(CO)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)O

InChI

InChI=1S/C48H65N11O11S2/c1-26(61)40(41(51)63)59-48(70)39(25-72)58-46(68)37(23-60)56-43(65)34(13-7-8-18-49)53-45(67)36(21-29-22-52-33-12-6-5-11-31(29)33)55-44(66)35(20-28-14-16-30(62)17-15-28)54-47(69)38(24-71)57-42(64)32(50)19-27-9-3-2-4-10-27/h2-6,9-12,14-17,22,26,32,34-40,52,60-62,71-72H,7-8,13,18-21,23-25,49-50H2,1H3,(H2,51,63)(H,53,67)(H,54,69)(H,55,66)(H,56,65)(H,57,64)(H,58,68)(H,59,70)