1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-4-carboxylic acid;N-methyl-2-methylsulfonylethanamine

C39H51Cl2N5O6S — CID 172723543

About 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-4-carboxylic acid;N-methyl-2-methylsulfonylethanamine

1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-4-carboxylic acid;N-methyl-2-methylsulfonylethanamine (PubChem CID 172723543) has the molecular formula C39H51Cl2N5O6S and a molecular weight of 788.84 g/mol. Its IUPAC name is 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-4-carboxylic acid;N-methyl-2-methylsulfonylethanamine.

Molecular Properties

• Compound Name: 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-4-carboxylic acid;N-methyl-2-methylsulfonylethanamine
• PubChem CID: 172723543
• Molecular Formula: C39H51Cl2N5O6S
• Molecular Weight: 788.84 g/mol
• Exact Mass: 787.29
• IUPAC Name: 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-4-carboxylic acid;N-methyl-2-methylsulfonylethanamine
• SMILES: CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCC(C(=O)O)CC1.CNCCS(C)(=O)=O
• InChI: InChI=1S/C35H40Cl2N4O4.C4H11NO2S/c1-7-45-28-20-29(33(2,3)4)38-21-27(28)30-39-34(5,23-8-12-25(36)13-9-23)35(6,24-10-14-26(37)15-11-24)41(30)32(44)40-18-16-22(17-19-40)31(42)43;1-5-3-4-8(2,6)7/h8-15,20-22H,7,16-19H2,1-6H3,(H,42,43);5H,3-4H2,1-2H3/t34-,35+;/m0./s1
• InChIKey: GVLXWGOCWTZGMY-PFHIRXQESA-N
• XLogP: 7.14
• TPSA: 141.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.84
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-4-carboxylic acid;N-methyl-2-methylsulfonylethanamine?

The IUPAC name of 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-4-carboxylic acid;N-methyl-2-methylsulfonylethanamine (CID 172723543) is 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-4-carboxylic acid;N-methyl-2-methylsulfonylethanamine.

What is the SMILES notation for 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-4-carboxylic acid;N-methyl-2-methylsulfonylethanamine?

The canonical SMILES for 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-4-carboxylic acid;N-methyl-2-methylsulfonylethanamine is CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCC(C(=O)O)CC1.CNCCS(C)(=O)=O.

What is the InChIKey of 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-4-carboxylic acid;N-methyl-2-methylsulfonylethanamine?

The InChIKey is GVLXWGOCWTZGMY-PFHIRXQESA-N. The full InChI is InChI=1S/C35H40Cl2N4O4.C4H11NO2S/c1-7-45-28-20-29(33(2,3)4)38-21-27(28)30-39-34(5,23-8-12-25(36)13-9-23)35(6,24-10-14-26(37)15-11-24)41(30)32(44)40-18-16-22(17-19-40)31(42)43;1-5-3-4-8(2,6)7/h8-15,20-22H,7,16-19H2,1-6H3,(H,42,43);5H,3-4H2,1-2H3/t34-,35+;/m0./s1.

What are the key properties of 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-4-carboxylic acid;N-methyl-2-methylsulfonylethanamine?

1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-4-carboxylic acid;N-methyl-2-methylsulfonylethanamine has a molecular weight of 788.84 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-4-carboxylic acid;N-methyl-2-methylsulfonylethanamine is sourced from PubChem (CID 172723543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).