tert-butyl (3S)-3-[[(4S,7S)-6,10-bis(oxidanylidene)-7-(phenylmethoxycarbonylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a][1,2]diazepin-4-yl]carbonylamino]-5-[2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-4-oxidanylidene-pentanoate

Systemtic Name: tert-butyl (3S)-3-[[(4S,7S)-6,10-bis(oxidanylidene)-7-(phenylmethoxycarbonylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a][1,2]diazepin-4-yl]carbonylamino]-5-[2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-4-oxidanylidene-pentanoate Openeye Name: tert-butyl (3S)-3-[[(4S,7S)-7-(benzyloxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-4-oxo-pentanoate CAS Name: (3S)-5-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3-pyrazolyl]oxy]-3-[[[(4S,7S)-6,10-dioxo-7-(phenylmethoxycarbonylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-4-yl]-oxomethyl]amino]-4-oxopentanoic acid tert-butyl ester IUPAC Name: tert-butyl (3S)-5-[2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-[[(4S,7S)-6,10-dioxo-7-(phenylmethoxycarbonylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoate Traditional Name: (3S)-3-[[(4S,7S)-7-(benzyloxycarbonylamino)-6,10-diketo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-4-keto-valeric acid tert-butyl ester Formula: C37H40ClF3N6O9 MolecularWeight: 805.19651

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CC(C(=O)COC1=CC(=NN1C2=CC=C(C=C2)Cl)C(F)(F)F)NC(=O)C3CCCN4N3C(=O)C(CCC4=O)NC(=O)OCC5=CC=CC=C5

Isomeric SMILES

CC(C)(C)OC(=O)C[C@@H](C(=O)COC1=CC(=NN1C2=CC=C(C=C2)Cl)C(F)(F)F)NC(=O)[C@@H]3CCCN4N3C(=O)[C@H](CCC4=O)NC(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C37H40ClF3N6O9/c1-36(2,3)56-32(50)18-26(28(48)21-54-31-19-29(37(39,40)41)44-46(31)24-13-11-23(38)12-14-24)42-33(51)27-10-7-17-45-30(49)16-15-25(34(52)47(27)45)43-35(53)55-20-22-8-5-4-6-9-22/h4-6,8-9,11-14,19,25-27H,7,10,15-18,20-21H2,1-3H3,(H,42,51)(H,43,53)/t25-,26-,27-/m0/s1