[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone;methane;hydrochloride

C37H49Cl3N4O4S — CID 158084585

About [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone;methane;hydrochloride

[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone;methane;hydrochloride (PubChem CID 158084585) has the molecular formula C37H49Cl3N4O4S and a molecular weight of 752.25 g/mol. Its IUPAC name is [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone;methane;hydrochloride.

Molecular Properties

• Compound Name: [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone;methane;hydrochloride
• PubChem CID: 158084585
• Molecular Formula: C37H49Cl3N4O4S
• Molecular Weight: 752.25 g/mol
• Exact Mass: 750.25
• IUPAC Name: [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone;methane;hydrochloride
• SMILES: C.CCOc1cc(C(C)(C)C)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCCN(CCS(C)(=O)=O)CC1.Cl
• InChI: InChI=1S/C36H44Cl2N4O4S.CH4.ClH/c1-6-46-31-24-27(36(2,3)4)12-17-30(31)34-39-32(25-8-13-28(37)14-9-25)33(26-10-15-29(38)16-11-26)42(34)35(43)41-19-7-18-40(20-21-41)22-23-47(5,44)45;;/h8-17,24,32-33H,6-7,18-23H2,1-5H3;1H4;1H/t32-,33+;;/m0../s1
• InChIKey: NHKSUSFODIEEOQ-HCPPBGRPSA-N
• XLogP: 8.46
• TPSA: 82.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.25
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone;methane;hydrochloride?

The IUPAC name of [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone;methane;hydrochloride (CID 158084585) is [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone;methane;hydrochloride.

What is the SMILES notation for [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone;methane;hydrochloride?

The canonical SMILES for [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone;methane;hydrochloride is C.CCOc1cc(C(C)(C)C)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCCN(CCS(C)(=O)=O)CC1.Cl.

What is the InChIKey of [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone;methane;hydrochloride?

The InChIKey is NHKSUSFODIEEOQ-HCPPBGRPSA-N. The full InChI is InChI=1S/C36H44Cl2N4O4S.CH4.ClH/c1-6-46-31-24-27(36(2,3)4)12-17-30(31)34-39-32(25-8-13-28(37)14-9-25)33(26-10-15-29(38)16-11-26)42(34)35(43)41-19-7-18-40(20-21-41)22-23-47(5,44)45;;/h8-17,24,32-33H,6-7,18-23H2,1-5H3;1H4;1H/t32-,33+;;/m0../s1.

What are the key properties of [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone;methane;hydrochloride?

[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone;methane;hydrochloride has a molecular weight of 752.25 g/mol, XLogP of 8.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone;methane;hydrochloride is sourced from PubChem (CID 158084585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).