(3S)-3-[[(2S)-2-[[(2R)-2-[2-[[(2S)-2-[[(2S)-2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxidanylidene-4-(phenethylamino)butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-[[(2R)-2-[2-[[(2S)-2-[[(2S)-2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxidanylidene-4-(phenethylamino)butanoic acid Openeye Name: (3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxo-4-(phenethylamino)butanoic acid CAS Name: (3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-(2,5-dioxo-1-pyrrolidinyl)-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-4-oxo-4-(phenethylamino)butanoic acid IUPAC Name: (3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxo-4-(phenethylamino)butanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-succinimido-propanoyl]amino]-4-(methylthio)butanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-keto-4-(phenethylamino)butyric acid Formula: C49H60N8O11S MolecularWeight: 969.1127

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NC(CC(=O)O)C(=O)NCCC1=CC=CC=C1)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)C(CCSC)NC(=O)C(CC4=CC=C(C=C4)O)N5C(=O)CCC5=O

Isomeric SMILES

CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCCC1=CC=CC=C1)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC4=CC=C(C=C4)O)N5C(=O)CCC5=O

InChI

InChI=1S/C49H60N8O11S/c1-3-4-13-36(47(66)56-39(27-44(62)63)46(65)50-23-21-30-10-6-5-7-11-30)54-48(67)38(26-32-28-51-35-14-9-8-12-34(32)35)53-41(59)29-52-45(64)37(22-24-69-2)55-49(68)40(57-42(60)19-20-43(57)61)25-31-15-17-33(58)18-16-31/h5-12,14-18,28,36-40,51,58H,3-4,13,19-27,29H2,1-2H3,(H,50,65)(H,52,64)(H,53,59)(H,54,67)(H,55,68)(H,56,66)(H,62,63)/t36-,37-,38+,39-,40-/m0/s1