(2S)-2-[[(2S)-2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methylsulfanyl-1-oxidanylidene-1-(phenethylamino)butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]hexanamide

Systemtic Name: (2S)-2-[[(2S)-2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methylsulfanyl-1-oxidanylidene-1-(phenethylamino)butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]hexanamide Openeye Name: (2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(1R)-1-(1H-indol-3-ylmethyl)-2-[[(1S)-3-methylsulfanyl-1-(phenethylcarbamoyl)propyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]hexanamide CAS Name: (2S)-2-[[(2S)-2-(2,5-dioxo-1-pyrrolidinyl)-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-N-[2-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-(methylthio)-1-oxo-1-(phenethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide IUPAC Name: (2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-4-methylsulfanyl-1-oxo-1-(phenethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide Traditional Name: (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-succinimido-propanoyl]amino]-N-[2-[[(1R)-1-(1H-indol-3-ylmethyl)-2-keto-2-[[(1S)-3-(methylthio)-1-(phenethylcarbamoyl)propyl]amino]ethyl]amino]-2-keto-ethyl]hexanamide Formula: C45H55N7O8S MolecularWeight: 854.0253

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NCCC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)N5C(=O)CCC5=O

Isomeric SMILES

CCCC[C@@H](C(=O)NCC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)NCCC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)N5C(=O)CCC5=O

InChI

InChI=1S/C45H55N7O8S/c1-3-4-13-35(51-45(60)38(52-40(55)19-20-41(52)56)25-30-15-17-32(53)18-16-30)43(58)48-28-39(54)49-37(26-31-27-47-34-14-9-8-12-33(31)34)44(59)50-36(22-24-61-2)42(57)46-23-21-29-10-6-5-7-11-29/h5-12,14-18,27,35-38,47,53H,3-4,13,19-26,28H2,1-2H3,(H,46,57)(H,48,58)(H,49,54)(H,50,59)(H,51,60)/t35-,36-,37+,38-/m0/s1