(3S)-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]ethanoylamino]propanoyl]amino]hexanoyl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]ethanoylamino]propanoyl]amino]hexanoyl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-2-[[1-oxo-2-[[(2S)-1-oxo-2-[[1-oxo-3-(4-sulfooxyphenyl)propyl]amino]hexyl]amino]ethyl]amino]propyl]amino]-1-oxohexyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfoxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-keto-butyric acid Formula: C47H60N8O13S MolecularWeight: 977.0901

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)CCC4=CC=C(C=C4)OS(=O)(=O)O

Isomeric SMILES

CCCC[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)CCC4=CC=C(C=C4)OS(=O)(=O)O

InChI

InChI=1S/C47H60N8O13S/c1-3-5-15-35(51-40(56)23-20-29-18-21-32(22-19-29)68-69(65,66)67)44(61)50-28-41(57)52-38(25-31-27-49-34-17-11-10-14-33(31)34)46(63)53-36(16-6-4-2)45(62)55-39(26-42(58)59)47(64)54-37(43(48)60)24-30-12-8-7-9-13-30/h7-14,17-19,21-22,27,35-39,49H,3-6,15-16,20,23-26,28H2,1-2H3,(H2,48,60)(H,50,61)(H,51,56)(H,52,57)(H,53,63)(H,54,64)(H,55,62)(H,58,59)(H,65,66,67)/t35-,36-,37-,38-,39-/m0/s1