(2S)-2-(dibenzylamino)-4-(2-oxo-3H-benzimidazol-1-yl)-2-(3-phenylpropyl)piperidine-1-carboxylic acid

C36H38N4O3 — CID 69139631

About (2S)-2-(dibenzylamino)-4-(2-oxo-3H-benzimidazol-1-yl)-2-(3-phenylpropyl)piperidine-1-carboxylic acid

(2S)-2-(dibenzylamino)-4-(2-oxo-3H-benzimidazol-1-yl)-2-(3-phenylpropyl)piperidine-1-carboxylic acid (PubChem CID 69139631) has the molecular formula C36H38N4O3 and a molecular weight of 574.73 g/mol. Its IUPAC name is (2S)-2-(dibenzylamino)-4-(2-oxo-3H-benzimidazol-1-yl)-2-(3-phenylpropyl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-(dibenzylamino)-4-(2-oxo-3H-benzimidazol-1-yl)-2-(3-phenylpropyl)piperidine-1-carboxylic acid
• PubChem CID: 69139631
• Molecular Formula: C36H38N4O3
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.29
• IUPAC Name: (2S)-2-(dibenzylamino)-4-(2-oxo-3H-benzimidazol-1-yl)-2-(3-phenylpropyl)piperidine-1-carboxylic acid
• SMILES: O=C(O)N1CCC(n2c(=O)[nH]c3ccccc32)C[C@@]1(CCCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C36H38N4O3/c41-34-37-32-20-10-11-21-33(32)40(34)31-22-24-39(35(42)43)36(25-31,23-12-19-28-13-4-1-5-14-28)38(26-29-15-6-2-7-16-29)27-30-17-8-3-9-18-30/h1-11,13-18,20-21,31H,12,19,22-27H2,(H,37,41)(H,42,43)/t31?,36-/m0/s1
• InChIKey: ZQPLURTUYZQOKK-TVQXPHSOSA-N
• XLogP: 7.07
• TPSA: 81.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dibenzylamino)-4-(2-oxo-3H-benzimidazol-1-yl)-2-(3-phenylpropyl)piperidine-1-carboxylic acid?

The IUPAC name of (2S)-2-(dibenzylamino)-4-(2-oxo-3H-benzimidazol-1-yl)-2-(3-phenylpropyl)piperidine-1-carboxylic acid (CID 69139631) is (2S)-2-(dibenzylamino)-4-(2-oxo-3H-benzimidazol-1-yl)-2-(3-phenylpropyl)piperidine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-(dibenzylamino)-4-(2-oxo-3H-benzimidazol-1-yl)-2-(3-phenylpropyl)piperidine-1-carboxylic acid?

The canonical SMILES for (2S)-2-(dibenzylamino)-4-(2-oxo-3H-benzimidazol-1-yl)-2-(3-phenylpropyl)piperidine-1-carboxylic acid is O=C(O)N1CCC(n2c(=O)[nH]c3ccccc32)C[C@@]1(CCCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of (2S)-2-(dibenzylamino)-4-(2-oxo-3H-benzimidazol-1-yl)-2-(3-phenylpropyl)piperidine-1-carboxylic acid?

The InChIKey is ZQPLURTUYZQOKK-TVQXPHSOSA-N. The full InChI is InChI=1S/C36H38N4O3/c41-34-37-32-20-10-11-21-33(32)40(34)31-22-24-39(35(42)43)36(25-31,23-12-19-28-13-4-1-5-14-28)38(26-29-15-6-2-7-16-29)27-30-17-8-3-9-18-30/h1-11,13-18,20-21,31H,12,19,22-27H2,(H,37,41)(H,42,43)/t31?,36-/m0/s1.

What are the key properties of (2S)-2-(dibenzylamino)-4-(2-oxo-3H-benzimidazol-1-yl)-2-(3-phenylpropyl)piperidine-1-carboxylic acid?

(2S)-2-(dibenzylamino)-4-(2-oxo-3H-benzimidazol-1-yl)-2-(3-phenylpropyl)piperidine-1-carboxylic acid has a molecular weight of 574.73 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(dibenzylamino)-4-(2-oxo-3H-benzimidazol-1-yl)-2-(3-phenylpropyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 69139631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).