(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1-methanoylindol-3-yl)propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]-3-phenylmethoxy-butanoyl]amino]propanoic acid

Systemtic Name: (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1-methanoylindol-3-yl)propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]-3-phenylmethoxy-butanoyl]amino]propanoic acid Openeye Name: (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2R)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]-3-benzyloxy-butanoyl]amino]propanoic acid CAS Name: (2R)-3-(acetamidomethylthio)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylthio)-2-[[(2R)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1-formyl-3-indolyl)-1-oxopropyl]amino]-6-[[(2-chlorophenyl)methoxy-oxomethyl]amino]-1-oxohexyl]amino]-1-oxo-3-phenylmethoxybutyl]amino]propanoic acid IUPAC Name: (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]-3-phenylmethoxybutanoyl]amino]propanoic acid Traditional Name: (2R)-3-(acetamidomethylthio)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylthio)-2-[[(2R)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-6-[(2-chlorobenzyl)oxycarbonylamino]hexanoyl]amino]-3-benzoxy-butanoyl]amino]propionic acid Formula: C72H88ClN11O16S2 MolecularWeight: 1463.11622

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CSCNC(=O)C)C(=O)O)NC(=O)C(CCCCNC(=O)OCC1=CC=CC=C1Cl)NC(=O)C(CC2=CN(C3=CC=CC=C32)C=O)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CSCNC(=O)C)NC(=O)C(CC5=CC=CC=C5)NC(=O)OC(C)(C)C)OCC6=CC=CC=C6

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CSCNC(=O)C)C(=O)O)NC(=O)[C@H](CCCCNC(=O)OCC1=CC=CC=C1Cl)NC(=O)[C@@H](CC2=CN(C3=CC=CC=C32)C=O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CSCNC(=O)C)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)OC(C)(C)C)OCC6=CC=CC=C6

InChI

InChI=1S/C72H88ClN11O16S2/c1-45(98-38-50-26-14-9-15-27-50)62(68(93)81-60(69(94)95)41-102-43-76-47(3)87)83-63(88)55(31-20-21-33-74-70(96)99-39-51-28-16-18-30-54(51)73)77-66(91)58(36-52-37-84(44-85)61-32-19-17-29-53(52)61)79-64(89)56(34-48-22-10-7-11-23-48)78-67(92)59(40-101-42-75-46(2)86)80-65(90)57(35-49-24-12-8-13-25-49)82-71(97)100-72(4,5)6/h7-19,22-30,32,37,44-45,55-60,62H,20-21,31,33-36,38-43H2,1-6H3,(H,74,96)(H,75,86)(H,76,87)(H,77,91)(H,78,92)(H,79,89)(H,80,90)(H,81,93)(H,82,97)(H,83,88)(H,94,95)/t45-,55+,56+,57-,58-,59+,60+,62+/m1/s1