(2R)-4-methyl-2-[2-oxo-2-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]ethyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)pentanamide

C34H44N6O2S — CID 148684235

About (2R)-4-methyl-2-[2-oxo-2-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]ethyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)pentanamide

(2R)-4-methyl-2-[2-oxo-2-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]ethyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)pentanamide (PubChem CID 148684235) has the molecular formula C34H44N6O2S and a molecular weight of 600.83 g/mol. Its IUPAC name is (2R)-4-methyl-2-[2-oxo-2-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]ethyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)pentanamide.

Molecular Properties

• Compound Name: (2R)-4-methyl-2-[2-oxo-2-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]ethyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)pentanamide
• PubChem CID: 148684235
• Molecular Formula: C34H44N6O2S
• Molecular Weight: 600.83 g/mol
• Exact Mass: 600.32
• IUPAC Name: (2R)-4-methyl-2-[2-oxo-2-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]ethyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)pentanamide
• SMILES: CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)CC(CC(C)C)C(=O)NC3CCN(c4ncccn4)CC3)ccc21
• InChI: InChI=1S/C34H44N6O2S/c1-5-27(6-2)40-30-11-10-24(20-29(30)38-32(40)22-28-9-7-18-43-28)31(41)21-25(19-23(3)4)33(42)37-26-12-16-39(17-13-26)34-35-14-8-15-36-34/h7-11,14-15,18,20,23,25-27H,5-6,12-13,16-17,19,21-22H2,1-4H3,(H,37,42)
• InChIKey: NSFHBEFGMIQRLV-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.83
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[2-oxo-2-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]ethyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)pentanamide?

The IUPAC name of (2R)-4-methyl-2-[2-oxo-2-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]ethyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)pentanamide (CID 148684235) is (2R)-4-methyl-2-[2-oxo-2-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]ethyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)pentanamide.

What is the SMILES notation for (2R)-4-methyl-2-[2-oxo-2-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]ethyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)pentanamide?

The canonical SMILES for (2R)-4-methyl-2-[2-oxo-2-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]ethyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)pentanamide is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)CC(CC(C)C)C(=O)NC3CCN(c4ncccn4)CC3)ccc21.

What is the InChIKey of (2R)-4-methyl-2-[2-oxo-2-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]ethyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)pentanamide?

The InChIKey is NSFHBEFGMIQRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O2S/c1-5-27(6-2)40-30-11-10-24(20-29(30)38-32(40)22-28-9-7-18-43-28)31(41)21-25(19-23(3)4)33(42)37-26-12-16-39(17-13-26)34-35-14-8-15-36-34/h7-11,14-15,18,20,23,25-27H,5-6,12-13,16-17,19,21-22H2,1-4H3,(H,37,42).

What are the key properties of (2R)-4-methyl-2-[2-oxo-2-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]ethyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)pentanamide?

(2R)-4-methyl-2-[2-oxo-2-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]ethyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)pentanamide has a molecular weight of 600.83 g/mol, XLogP of 6.86, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-methyl-2-[2-oxo-2-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]ethyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)pentanamide is sourced from PubChem (CID 148684235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).