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

C35H41Cl2N5O4 — CID 123867912

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

4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 123867912) has the molecular formula C35H41Cl2N5O4 and a molecular weight of 666.65 g/mol. Its IUPAC name is 4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylic acid
• PubChem CID: 123867912
• Molecular Formula: C35H41Cl2N5O4
• Molecular Weight: 666.65 g/mol
• Exact Mass: 665.25
• IUPAC Name: 4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylic acid
• SMILES: CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)NC1CCN(C(=O)O)CC1
• InChI: InChI=1S/C35H41Cl2N5O4/c1-7-46-28-20-29(33(2,3)4)38-21-27(28)30-40-34(5,22-8-12-24(36)13-9-22)35(6,23-10-14-25(37)15-11-23)42(30)31(43)39-26-16-18-41(19-17-26)32(44)45/h8-15,20-21,26H,7,16-19H2,1-6H3,(H,39,43)(H,44,45)/t34-,35+/m0/s1
• InChIKey: GAOOIPRXRWGLNX-OIDHKYIRSA-N
• XLogP: 7.83
• TPSA: 107.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.65
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylic acid (CID 123867912) is 4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylic acid.

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

The canonical SMILES for 4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylic acid is CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)NC1CCN(C(=O)O)CC1.

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

The InChIKey is GAOOIPRXRWGLNX-OIDHKYIRSA-N. The full InChI is InChI=1S/C35H41Cl2N5O4/c1-7-46-28-20-29(33(2,3)4)38-21-27(28)30-40-34(5,22-8-12-24(36)13-9-22)35(6,23-10-14-25(37)15-11-23)42(30)31(43)39-26-16-18-41(19-17-26)32(44)45/h8-15,20-21,26H,7,16-19H2,1-6H3,(H,39,43)(H,44,45)/t34-,35+/m0/s1.

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

4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 666.65 g/mol, XLogP of 7.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 123867912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).