benzyl 2,2-dimethyl-3-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoate

C29H38N4O4 — CID 68585579

About benzyl 2,2-dimethyl-3-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoate

benzyl 2,2-dimethyl-3-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoate (PubChem CID 68585579) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is benzyl 2,2-dimethyl-3-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoate.

Molecular Properties

• Compound Name: benzyl 2,2-dimethyl-3-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoate
• PubChem CID: 68585579
• Molecular Formula: C29H38N4O4
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.29
• IUPAC Name: benzyl 2,2-dimethyl-3-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoate
• SMILES: CC(C)n1c(=O)n(C(=O)NCC2CCN(CC(C)(C)C(=O)OCc3ccccc3)CC2)c2ccccc21
• InChI: InChI=1S/C29H38N4O4/c1-21(2)32-24-12-8-9-13-25(24)33(28(32)36)27(35)30-18-22-14-16-31(17-15-22)20-29(3,4)26(34)37-19-23-10-6-5-7-11-23/h5-13,21-22H,14-20H2,1-4H3,(H,30,35)
• InChIKey: DBXVUCNZOJIPCK-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 85.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-dimethyl-3-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoate?

The IUPAC name of benzyl 2,2-dimethyl-3-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoate (CID 68585579) is benzyl 2,2-dimethyl-3-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoate.

What is the SMILES notation for benzyl 2,2-dimethyl-3-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoate?

The canonical SMILES for benzyl 2,2-dimethyl-3-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoate is CC(C)n1c(=O)n(C(=O)NCC2CCN(CC(C)(C)C(=O)OCc3ccccc3)CC2)c2ccccc21.

What is the InChIKey of benzyl 2,2-dimethyl-3-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoate?

The InChIKey is DBXVUCNZOJIPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-21(2)32-24-12-8-9-13-25(24)33(28(32)36)27(35)30-18-22-14-16-31(17-15-22)20-29(3,4)26(34)37-19-23-10-6-5-7-11-23/h5-13,21-22H,14-20H2,1-4H3,(H,30,35).

What are the key properties of benzyl 2,2-dimethyl-3-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoate?

benzyl 2,2-dimethyl-3-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoate has a molecular weight of 506.65 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2,2-dimethyl-3-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 68585579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).