(3S)-3-[2-[[(2S)-6-[1,3-bis(oxidanylidene)isoindol-2-yl]-2-(3-sulfanylpropanoylamino)hexanoyl]amino]ethanoylamino]-4-[[(2S)-3-(1H-indol-3-yl)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-phenyl-propan-2-yl]amino]propan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[2-[[(2S)-6-[1,3-bis(oxidanylidene)isoindol-2-yl]-2-(3-sulfanylpropanoylamino)hexanoyl]amino]ethanoylamino]-4-[[(2S)-3-(1H-indol-3-yl)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-phenyl-propan-2-yl]amino]propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-4-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-3-[[2-[[(2S)-6-(1,3-dioxoisoindolin-2-yl)-2-(3-sulfanylpropanoylamino)hexanoyl]amino]acetyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[2-[[(2S)-6-(1,3-dioxo-2-isoindolyl)-2-[(3-mercapto-1-oxopropyl)amino]-1-oxohexyl]amino]-1-oxoethyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[2-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-(3-sulfanylpropanoylamino)hexanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-4-keto-3-[[2-[[(2S)-2-(3-mercaptopropanoylamino)-6-phthalimido-hexanoyl]amino]acetyl]amino]butyric acid Formula: C46H52N8O12S2 MolecularWeight: 973.08148

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)NC(CS)C(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCCN4C(=O)C5=CC=CC=C5C4=O)NC(=O)CCS

Isomeric SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN4C(=O)C5=CC=CC=C5C4=O)NC(=O)CCS

InChI

InChI=1S/C46H52N8O12S2/c55-37(17-19-67)49-32(16-8-9-18-54-44(63)29-13-4-5-14-30(29)45(54)64)40(59)48-24-38(56)50-35(22-39(57)58)43(62)52-34(21-27-23-47-31-15-7-6-12-28(27)31)42(61)51-33(20-26-10-2-1-3-11-26)41(60)53-36(25-68)46(65)66/h1-7,10-15,23,32-36,47,67-68H,8-9,16-22,24-25H2,(H,48,59)(H,49,55)(H,50,56)(H,51,61)(H,52,62)(H,53,60)(H,57,58)(H,65,66)/t32-,33-,34-,35-,36-/m0/s1