[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

C31H42N4O5 — CID 67178269

About [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 67178269) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
• PubChem CID: 67178269
• Molecular Formula: C31H42N4O5
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.32
• IUPAC Name: [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
• SMILES: CC(C)CC(COC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H42N4O5/c1-22(2)19-25(34(30(38)40-31(3,4)5)20-23-11-7-6-8-12-23)21-39-29(37)33-17-15-24(16-18-33)35-27-14-10-9-13-26(27)32-28(35)36/h6-14,22,24-25H,15-21H2,1-5H3,(H,32,36)
• InChIKey: WKMXTDXLZXQYNK-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 96.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

The IUPAC name of [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (CID 67178269) is [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

What is the SMILES notation for [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

The canonical SMILES for [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is CC(C)CC(COC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(Cc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

The InChIKey is WKMXTDXLZXQYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-22(2)19-25(34(30(38)40-31(3,4)5)20-23-11-7-6-8-12-23)21-39-29(37)33-17-15-24(16-18-33)35-27-14-10-9-13-26(27)32-28(35)36/h6-14,22,24-25H,15-21H2,1-5H3,(H,32,36).

What are the key properties of [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 550.70 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67178269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).