(3R,5S)-5-[(4-chloro-1H-benzimidazole-2-carbonyl)-(2-methylpropyl)amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C24H33ClN4O5 — CID 67320311

About (3R,5S)-5-[(4-chloro-1H-benzimidazole-2-carbonyl)-(2-methylpropyl)amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

(3R,5S)-5-[(4-chloro-1H-benzimidazole-2-carbonyl)-(2-methylpropyl)amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 67320311) has the molecular formula C24H33ClN4O5 and a molecular weight of 493.00 g/mol. Its IUPAC name is (3R,5S)-5-[(4-chloro-1H-benzimidazole-2-carbonyl)-(2-methylpropyl)amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5S)-5-[(4-chloro-1H-benzimidazole-2-carbonyl)-(2-methylpropyl)amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
• PubChem CID: 67320311
• Molecular Formula: C24H33ClN4O5
• Molecular Weight: 493.00 g/mol
• Exact Mass: 492.21
• IUPAC Name: (3R,5S)-5-[(4-chloro-1H-benzimidazole-2-carbonyl)-(2-methylpropyl)amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
• SMILES: CC(C)CN(C(=O)c1nc2c(Cl)cccc2[nH]1)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@](C)(C(=O)O)C1
• InChI: InChI=1S/C24H33ClN4O5/c1-14(2)11-29(20(30)19-26-17-9-7-8-16(25)18(17)27-19)15-10-24(6,21(31)32)13-28(12-15)22(33)34-23(3,4)5/h7-9,14-15H,10-13H2,1-6H3,(H,26,27)(H,31,32)/t15-,24+/m0/s1
• InChIKey: OBHWGQPHVKQMKL-IZHWHUGBSA-N
• XLogP: 4.41
• TPSA: 115.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.00
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[(4-chloro-1H-benzimidazole-2-carbonyl)-(2-methylpropyl)amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,5S)-5-[(4-chloro-1H-benzimidazole-2-carbonyl)-(2-methylpropyl)amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 67320311) is (3R,5S)-5-[(4-chloro-1H-benzimidazole-2-carbonyl)-(2-methylpropyl)amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,5S)-5-[(4-chloro-1H-benzimidazole-2-carbonyl)-(2-methylpropyl)amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,5S)-5-[(4-chloro-1H-benzimidazole-2-carbonyl)-(2-methylpropyl)amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CC(C)CN(C(=O)c1nc2c(Cl)cccc2[nH]1)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@](C)(C(=O)O)C1.

What is the InChIKey of (3R,5S)-5-[(4-chloro-1H-benzimidazole-2-carbonyl)-(2-methylpropyl)amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?

The InChIKey is OBHWGQPHVKQMKL-IZHWHUGBSA-N. The full InChI is InChI=1S/C24H33ClN4O5/c1-14(2)11-29(20(30)19-26-17-9-7-8-16(25)18(17)27-19)15-10-24(6,21(31)32)13-28(12-15)22(33)34-23(3,4)5/h7-9,14-15H,10-13H2,1-6H3,(H,26,27)(H,31,32)/t15-,24+/m0/s1.

What are the key properties of (3R,5S)-5-[(4-chloro-1H-benzimidazole-2-carbonyl)-(2-methylpropyl)amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?

(3R,5S)-5-[(4-chloro-1H-benzimidazole-2-carbonyl)-(2-methylpropyl)amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 493.00 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-5-[(4-chloro-1H-benzimidazole-2-carbonyl)-(2-methylpropyl)amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 67320311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).