(3S)-3-[[(4S,7S)-6,10-bis(oxidanylidene)-7-[[4-(4-oxidanyl-4-oxidanylidene-butyl)phenyl]carbonylamino]-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-pentanoic acid

Systemtic Name: (3S)-3-[[(4S,7S)-6,10-bis(oxidanylidene)-7-[[4-(4-oxidanyl-4-oxidanylidene-butyl)phenyl]carbonylamino]-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-pentanoic acid Openeye Name: (3S)-5-[2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-[[(4S,7S)-7-[[4-(4-hydroxy-4-oxo-butyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-pentanoic acid CAS Name: (3S)-5-[[2-(4-chlorophenyl)-5-(trifluoromethyl)-3-pyrazolyl]oxy]-3-[[[(4S,7S)-7-[[[4-(4-hydroxy-4-oxobutyl)phenyl]-oxomethyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-4-yl]-oxomethyl]amino]-4-oxopentanoic acid IUPAC Name: (3S)-5-[2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-[[(4S,7S)-7-[[4-(4-hydroxy-4-oxobutyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid Traditional Name: (3S)-5-[2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-[[(4S,7S)-7-[[4-(4-hydroxy-4-keto-butyl)benzoyl]amino]-6,10-diketo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-keto-valeric acid Formula: C36H36ClF3N6O10 MolecularWeight: 805.15345

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N2C(=O)C(CCC(=O)N2C1)NC(=O)C3=CC=C(C=C3)CCCC(=O)O)C(=O)NC(CC(=O)O)C(=O)COC4=CC(=NN4C5=CC=C(C=C5)Cl)C(F)(F)F

Isomeric SMILES

C1C[C@H](N2C(=O)[C@H](CCC(=O)N2C1)NC(=O)C3=CC=C(C=C3)CCCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)COC4=CC(=NN4C5=CC=C(C=C5)Cl)C(F)(F)F

InChI

InChI=1S/C36H36ClF3N6O10/c37-22-10-12-23(13-11-22)45-30(18-28(43-45)36(38,39)40)56-19-27(47)25(17-32(51)52)42-34(54)26-4-2-16-44-29(48)15-14-24(35(55)46(26)44)41-33(53)21-8-6-20(7-9-21)3-1-5-31(49)50/h6-13,18,24-26H,1-5,14-17,19H2,(H,41,53)(H,42,54)(H,49,50)(H,51,52)/t24-,25-,26-/m0/s1