(3S)-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-[[(2S)-2-(methylamino)-3-phenyl-propanoyl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-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-[[(2S)-2-(methylamino)-3-phenyl-propanoyl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-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-[[(2S)-2-(methylamino)-3-phenyl-propanoyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-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-[[(2S)-2-(methylamino)-1-oxo-3-phenylpropyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-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-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-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-4-[[(2S)-2-(methylamino)-3-phenyl-propanoyl]amino]butyric acid Formula: C48H62N8O13S MolecularWeight: 991.11668

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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(=O)C(CC3=CC=CC=C3)NC)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)NC(=O)[C@H](CC3=CC=CC=C3)NC)NC(=O)CCC4=CC=C(C=C4)OS(=O)(=O)O

InChI

InChI=1S/C48H62N8O13S/c1-4-6-16-36(52-41(57)24-21-30-19-22-33(23-20-30)69-70(66,67)68)44(61)51-29-42(58)53-39(26-32-28-50-35-18-12-11-15-34(32)35)47(64)54-37(17-7-5-2)45(62)55-40(27-43(59)60)48(65)56-46(63)38(49-3)25-31-13-9-8-10-14-31/h8-15,18-20,22-23,28,36-40,49-50H,4-7,16-17,21,24-27,29H2,1-3H3,(H,51,61)(H,52,57)(H,53,58)(H,54,64)(H,55,62)(H,59,60)(H,56,63,65)(H,66,67,68)/t36-,37-,38-,39-,40-/m0/s1