(2S)-4-azanyl-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]hexanoyl]amino]ethanoylamino]propanoyl]amino]hexanoyl]-phenethyl-amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (2S)-4-azanyl-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]hexanoyl]amino]ethanoylamino]propanoyl]amino]hexanoyl]-phenethyl-amino]-4-oxidanylidene-butanoic acid Openeye Name: (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]-phenethyl-amino]-4-oxo-butanoic acid CAS Name: (2S)-4-amino-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-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]-phenethylamino]-4-oxobutanoic acid IUPAC Name: (2S)-4-amino-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]-phenethylamino]-4-oxobutanoic acid Traditional Name: (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-(4-sulfoxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]-phenethyl-amino]-4-keto-butyric acid Formula: C51H68N8O14S MolecularWeight: 1049.19582

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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)N(CCC3=CC=CC=C3)C(CC(=O)N)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)OC(C)(C)C

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(CCC3=CC=CC=C3)[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)OC(C)(C)C

InChI

InChI=1S/C51H68N8O14S/c1-6-8-18-38(56-46(63)40(58-50(68)72-51(3,4)5)27-33-21-23-35(24-22-33)73-74(69,70)71)45(62)54-31-44(61)55-41(28-34-30-53-37-20-14-13-17-36(34)37)47(64)57-39(19-9-7-2)48(65)59(42(49(66)67)29-43(52)60)26-25-32-15-11-10-12-16-32/h10-17,20-24,30,38-42,53H,6-9,18-19,25-29,31H2,1-5H3,(H2,52,60)(H,54,62)(H,55,61)(H,56,63)(H,57,64)(H,58,68)(H,66,67)(H,69,70,71)/t38-,39-,40-,41+,42-/m0/s1