[(3S)-3-[[(4S,7S)-6,10-bis(oxidanylidene)-7-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a][1,2]diazepin-4-yl]carbonylamino]-2-oxidanylidene-butyl] 2,6-bis(chloranyl)benzoate

Systemtic Name: [(3S)-3-[[(4S,7S)-6,10-bis(oxidanylidene)-7-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a][1,2]diazepin-4-yl]carbonylamino]-2-oxidanylidene-butyl] 2,6-bis(chloranyl)benzoate Openeye Name: [(3S)-3-[[(4S,7S)-6,10-dioxo-7-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxo-butyl] 2,6-dichlorobenzoate CAS Name: 2,6-dichlorobenzoic acid [(3S)-3-[[[(4S,7S)-6,10-dioxo-7-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-4-yl]-oxomethyl]amino]-2-oxobutyl] ester IUPAC Name: [(3S)-3-[[(4S,7S)-6,10-dioxo-7-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxobutyl] 2,6-dichlorobenzoate Traditional Name: 2,6-dichlorobenzoic acid [(3S)-3-[[(4S,7S)-6,10-diketo-7-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-keto-butyl] ester Formula: C28H27Cl2F3N4O8S MolecularWeight: 707.50219

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)COC(=O)C1=C(C=CC=C1Cl)Cl)NC(=O)C2CCCN3N2C(=O)C(CCC3=O)NS(=O)(=O)C4=CC=C(C=C4)C(F)(F)F

Isomeric SMILES

C[C@@H](C(=O)COC(=O)C1=C(C=CC=C1Cl)Cl)NC(=O)[C@@H]2CCCN3N2C(=O)[C@H](CCC3=O)NS(=O)(=O)C4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C28H27Cl2F3N4O8S/c1-15(22(38)14-45-27(42)24-18(29)4-2-5-19(24)30)34-25(40)21-6-3-13-36-23(39)12-11-20(26(41)37(21)36)35-46(43,44)17-9-7-16(8-10-17)28(31,32)33/h2,4-5,7-10,15,20-21,35H,3,6,11-14H2,1H3,(H,34,40)/t15-,20-,21-/m0/s1