(4-nitrophenyl)methyl 2-[[(2R)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]ethanoate

Systemtic Name: (4-nitrophenyl)methyl 2-[[(2R)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]ethanoate Openeye Name: (4-nitrophenyl)methyl 2-[[(2R)-1-[(2S)-2-[[(2R)-5-(benzyloxycarbonylamino)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-(4-tert-butoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetate CAS Name: 2-[[[(2R)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropyl]amino]-1-oxo-5-(phenylmethoxycarbonylamino)pentyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]acetic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl 2-[[(2R)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetate Traditional Name: 2-[[(2R)-1-[(2S)-2-[[(2R)-5-(benzyloxycarbonylamino)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-(4-tert-butoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]prolyl]amino]acetic acid (4-nitrobenzyl) ester Formula: C56H68N8O13 MolecularWeight: 1061.18492

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC1=CC=C(C=C1)CC(C(=O)NC(CCCNC(=O)OCC2=CC=CC=C2)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N5CCCC5C(=O)NCC(=O)OCC6=CC=C(C=C6)[N+](=O)[O-])NC(=O)OC(C)(C)C

Isomeric SMILES

CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)N[C@H](CCCNC(=O)OCC2=CC=CC=C2)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N5CCC[C@@H]5C(=O)NCC(=O)OCC6=CC=C(C=C6)[N+](=O)[O-])NC(=O)OC(C)(C)C

InChI

InChI=1S/C56H68N8O13/c1-55(2,3)76-41-26-22-36(23-27-41)30-45(62-54(71)77-56(4,5)6)50(67)60-44(18-12-28-57-53(70)75-35-37-14-8-7-9-15-37)49(66)61-46(31-39-32-58-43-17-11-10-16-42(39)43)52(69)63-29-13-19-47(63)51(68)59-33-48(65)74-34-38-20-24-40(25-21-38)64(72)73/h7-11,14-17,20-27,32,44-47,58H,12-13,18-19,28-31,33-35H2,1-6H3,(H,57,70)(H,59,68)(H,60,67)(H,61,66)(H,62,71)/t44-,45+,46+,47-/m1/s1