tert-butyl 4-[(E)-3-[4-[4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(phenylmethyl)carbamoyl]piperazin-1-yl]-3-oxidanylidene-prop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]-2-[(phenylmethyl)carbamoyl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[(E)-3-[4-[4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(phenylmethyl)carbamoyl]piperazin-1-yl]-3-oxidanylidene-prop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]-2-[(phenylmethyl)carbamoyl]piperazine-1-carboxylate Openeye Name: tert-butyl 2-(benzylcarbamoyl)-4-[(E)-3-[4-[4-[(E)-3-[3-(benzylcarbamoyl)-4-tert-butoxycarbonyl-piperazin-1-yl]-3-oxo-prop-1-enyl]-3-(2-isopropylphenyl)-2-nitro-phenyl]sulfanyl-2-(2-isopropylphenyl)-3-nitro-phenyl]prop-2-enoyl]piperazine-1-carboxylate CAS Name: 4-[(E)-3-[4-[[4-[(E)-3-[4-[(2-methylpropan-2-yl)oxy-oxomethyl]-3-[oxo-[(phenylmethyl)amino]methyl]-1-piperazinyl]-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]thio]-3-nitro-2-(2-propan-2-ylphenyl)phenyl]-1-oxoprop-2-enyl]-2-[oxo-[(phenylmethyl)amino]methyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-(benzylcarbamoyl)-4-[(E)-3-[4-[4-[(E)-3-[3-(benzylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate Traditional Name: 2-(benzylcarbamoyl)-4-[(E)-3-[4-[[4-[(E)-3-[3-(benzylcarbamoyl)-4-tert-butoxycarbonyl-piperazino]-3-keto-prop-1-enyl]-2-nitro-3-o-cumenyl-phenyl]thio]-3-nitro-2-o-cumenyl-phenyl]acryloyl]piperazine-1-carboxylic acid tert-butyl ester Formula: C70H78N8O12S MolecularWeight: 1255.47972

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=CC=C1C2=C(C=CC(=C2[N+](=O)[O-])SC3=C(C(=C(C=C3)C=CC(=O)N4CCN(C(C4)C(=O)NCC5=CC=CC=C5)C(=O)OC(C)(C)C)C6=CC=CC=C6C(C)C)[N+](=O)[O-])C=CC(=O)N7CCN(C(C7)C(=O)NCC8=CC=CC=C8)C(=O)OC(C)(C)C

Isomeric SMILES

CC(C1=CC=CC=C1C2=C(C=CC(=C2[N+](=O)[O-])SC3=C(C(=C(C=C3)/C=C/C(=O)N4CC(N(CC4)C(=O)OC(C)(C)C)C(=O)NCC5=CC=CC=C5)C6=CC=CC=C6C(C)C)[N+](=O)[O-])/C=C/C(=O)N7CC(N(CC7)C(=O)OC(C)(C)C)C(=O)NCC8=CC=CC=C8)C

InChI

InChI=1S/C70H78N8O12S/c1-45(2)51-25-17-19-27-53(51)61-49(31-35-59(79)73-37-39-75(67(83)89-69(5,6)7)55(43-73)65(81)71-41-47-21-13-11-14-22-47)29-33-57(63(61)77(85)86)91-58-34-30-50(62(64(58)78(87)88)54-28-20-18-26-52(54)46(3)4)32-36-60(80)74-38-40-76(68(84)90-70(8,9)10)56(44-74)66(82)72-42-48-23-15-12-16-24-48/h11-36,45-46,55-56H,37-44H2,1-10H3,(H,71,81)(H,72,82)/b35-31+,36-32+