[4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

Systemtic Name: [4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate Openeye Name: [4-[[(2S)-6-(allyloxycarbonylamino)-2-[[(2S)-2-[[(2R)-2-(allyloxycarbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate CAS Name: carbonic acid [4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-2-[[(2R)-1-oxo-2-[[oxo(prop-2-enoxy)methyl]amino]propyl]amino]propyl]amino]-1-oxo-6-[[oxo(prop-2-enoxy)methyl]amino]hexyl]amino]phenyl]methyl (4-nitrophenyl) ester IUPAC Name: [4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate Traditional Name: carbonic acid [4-[[(2S)-6-(allyloxycarbonylamino)-2-[[(2S)-2-[[(2R)-2-(allyloxycarbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]benzyl] (4-nitrophenyl) ester Formula: C42H47N7O12 MolecularWeight: 841.86228

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCCNC(=O)OCC=C)C(=O)NC3=CC=C(C=C3)COC(=O)OC4=CC=C(C=C4)[N+](=O)[O-])NC(=O)OCC=C

Isomeric SMILES

C[C@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCCNC(=O)OCC=C)C(=O)NC3=CC=C(C=C3)COC(=O)OC4=CC=C(C=C4)[N+](=O)[O-])NC(=O)OCC=C

InChI

InChI=1S/C42H47N7O12/c1-4-22-58-40(53)43-21-9-8-12-35(38(51)46-30-15-13-28(14-16-30)26-60-42(55)61-32-19-17-31(18-20-32)49(56)57)47-39(52)36(24-29-25-44-34-11-7-6-10-33(29)34)48-37(50)27(3)45-41(54)59-23-5-2/h4-7,10-11,13-20,25,27,35-36,44H,1-2,8-9,12,21-24,26H2,3H3,(H,43,53)(H,45,54)(H,46,51)(H,47,52)(H,48,50)/t27-,35+,36+/m1/s1