(3S)-3-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]hexanoyl]amino]ethanoylamino]propanoyl]amino]hexanoyl]amino]-4-oxidanylidene-4-phenethyloxy-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]hexanoyl]amino]ethanoylamino]propanoyl]amino]hexanoyl]amino]-4-oxidanylidene-4-phenethyloxy-butanoic acid Openeye Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-oxo-4-phenethyloxy-butanoic acid CAS Name: (3S)-3-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxo-3-(4-sulfooxyphenyl)propyl]amino]-1-oxohexyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-1-oxohexyl]amino]-4-oxo-4-phenethyloxybutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxo-4-phenethyloxybutanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-(4-sulfoxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-keto-4-phenethyloxy-butyric acid Formula: C49H66N6O16S MolecularWeight: 1027.14394

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCC)C(=O)NC(CC(=O)O)C(=O)OCCC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)OS(=O)(=O)O)NC(=O)OC(C)(C)C

Isomeric SMILES

CCCC[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)OCCC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=C(C=C3)OS(=O)(=O)O)NC(=O)OC(C)(C)C

InChI

InChI=1S/C49H66N6O16S/c1-6-8-15-36(52-46(63)39(55-48(65)70-49(3,4)5)28-33-19-23-35(24-20-33)71-72(66,67)68)43(60)50-30-41(57)51-38(27-32-17-21-34(56)22-18-32)45(62)53-37(16-9-7-2)44(61)54-40(29-42(58)59)47(64)69-26-25-31-13-11-10-12-14-31/h10-14,17-24,36-40,56H,6-9,15-16,25-30H2,1-5H3,(H,50,60)(H,51,57)(H,52,63)(H,53,62)(H,54,61)(H,55,65)(H,58,59)(H,66,67,68)/t36-,37-,38-,39-,40-/m0/s1