tert-butyl (1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(3-oxidanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]cyclopentane-1-carboxylate

Systemtic Name: tert-butyl (1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(3-oxidanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]cyclopentane-1-carboxylate Openeye Name: tert-butyl (1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]cyclopentanecarboxylate CAS Name: (1R,2S,5R)-2-[[4-(4-chlorophenyl)phenyl]thio]-5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]-1-cyclopentanecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl (1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]cyclopentane-1-carboxylate Traditional Name: (1R,2S,5R)-2-[[4-(4-chlorophenyl)phenyl]thio]-5-[(3-keto-6,7,8,9-tetrahydro-5H-[1,2,4]triazol[4,3-a]azepin-2-yl)methyl]cyclopentanecarboxylic acid tert-butyl ester Formula: C30H36ClN3O3S MolecularWeight: 554.14314

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1C(CCC1SC2=CC=C(C=C2)C3=CC=C(C=C3)Cl)CN4C(=O)N5CCCCCC5=N4

Isomeric SMILES

CC(C)(C)OC(=O)[C@H]1[C@@H](CC[C@@H]1SC2=CC=C(C=C2)C3=CC=C(C=C3)Cl)CN4C(=O)N5CCCCCC5=N4

InChI

InChI=1S/C30H36ClN3O3S/c1-30(2,3)37-28(35)27-22(19-34-29(36)33-18-6-4-5-7-26(33)32-34)12-17-25(27)38-24-15-10-21(11-16-24)20-8-13-23(31)14-9-20/h8-11,13-16,22,25,27H,4-7,12,17-19H2,1-3H3/t22-,25-,27-/m0/s1