[2-tert-butyl-4-ethyl-6-(2-methylprop-1-enyl)cyclohexyl] 6-isocyano-2-[3-(2-oxidanylethanoylamino)-4-phenylsulfanyl-phenyl]-5-pyrrol-1-ylcarbonyloxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

Systemtic Name: [2-tert-butyl-4-ethyl-6-(2-methylprop-1-enyl)cyclohexyl] 6-isocyano-2-[3-(2-oxidanylethanoylamino)-4-phenylsulfanyl-phenyl]-5-pyrrol-1-ylcarbonyloxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate Openeye Name: [2-tert-butyl-4-ethyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-[(2-hydroxyacetyl)amino]-4-phenylsulfanyl-phenyl]-6-isocyano-5-(pyrrole-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate CAS Name: 2-[3-[(2-hydroxy-1-oxoethyl)amino]-4-(phenylthio)phenyl]-6-isocyano-5-[oxo(1-pyrrolyl)methoxy]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid [2-tert-butyl-4-ethyl-6-(2-methylprop-1-enyl)cyclohexyl] ester IUPAC Name: [2-tert-butyl-4-ethyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-[(2-hydroxyacetyl)amino]-4-phenylsulfanylphenyl]-6-isocyano-5-(pyrrole-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate Traditional Name: 2-[3-(glycoloylamino)-4-(phenylthio)phenyl]-6-isocyano-5-(pyrrole-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid [2-tert-butyl-4-ethyl-6-(2-methylprop-1-enyl)cyclohexyl] ester Formula: C42H46N6O6S MolecularWeight: 762.91624

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Descriptors Computed from Structure

Canonical SMILES:

CCC1CC(C(C(C1)C(C)(C)C)OC(=O)C2=C3N=C(NN3C(=C2[N+]#[C-])OC(=O)N4C=CC=C4)C5=CC(=C(C=C5)SC6=CC=CC=C6)NC(=O)CO)C=C(C)C

Isomeric SMILES

CCC1CC(C(C(C1)C(C)(C)C)OC(=O)C2=C3N=C(NN3C(=C2[N+]#[C-])OC(=O)N4C=CC=C4)C5=CC(=C(C=C5)SC6=CC=CC=C6)NC(=O)CO)C=C(C)C

InChI

InChI=1S/C42H46N6O6S/c1-8-26-21-28(20-25(2)3)36(30(22-26)42(4,5)6)53-40(51)34-35(43-7)39(54-41(52)47-18-12-13-19-47)48-38(34)45-37(46-48)27-16-17-32(31(23-27)44-33(50)24-49)55-29-14-10-9-11-15-29/h9-20,23,26,28,30,36,49H,8,21-22,24H2,1-6H3,(H,44,50)(H,45,46)