2-[1-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid

C27H34N4O5 — CID 67180728

About 2-[1-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid

2-[1-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 67180728) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-[1-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
• PubChem CID: 67180728
• Molecular Formula: C27H34N4O5
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.25
• IUPAC Name: 2-[1-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
• SMILES: CC(C1CC(n2c(=O)[nH]c3ccccc32)CCN1C(=O)O)N(Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H34N4O5/c1-18(30(26(35)36-27(2,3)4)17-19-10-6-5-7-11-19)23-16-20(14-15-29(23)25(33)34)31-22-13-9-8-12-21(22)28-24(31)32/h5-13,18,20,23H,14-17H2,1-4H3,(H,28,32)(H,33,34)
• InChIKey: VFJZWMPSAZVCEO-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 107.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[1-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (CID 67180728) is 2-[1-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

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

The canonical SMILES for 2-[1-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is CC(C1CC(n2c(=O)[nH]c3ccccc32)CCN1C(=O)O)N(Cc1ccccc1)C(=O)OC(C)(C)C.

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

The InChIKey is VFJZWMPSAZVCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-18(30(26(35)36-27(2,3)4)17-19-10-6-5-7-11-19)23-16-20(14-15-29(23)25(33)34)31-22-13-9-8-12-21(22)28-24(31)32/h5-13,18,20,23H,14-17H2,1-4H3,(H,28,32)(H,33,34).

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

2-[1-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 494.59 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67180728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).