cyclopentyl 3-(1H-imidazol-5-yl)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate

C31H38N6O4 — CID 137313733

About cyclopentyl 3-(1H-imidazol-5-yl)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate

cyclopentyl 3-(1H-imidazol-5-yl)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate (PubChem CID 137313733) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is cyclopentyl 3-(1H-imidazol-5-yl)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate.

Molecular Properties

• Compound Name: cyclopentyl 3-(1H-imidazol-5-yl)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate
• PubChem CID: 137313733
• Molecular Formula: C31H38N6O4
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.30
• IUPAC Name: cyclopentyl 3-(1H-imidazol-5-yl)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate
• SMILES: Cc1cc(-c2nc3cc(CNC(Cc4cnc[nH]4)C(=O)OC4CCCC4)ccc3n2CC2CCOCC2)c[nH]c1=O
• InChI: InChI=1S/C31H38N6O4/c1-20-12-23(16-34-30(20)38)29-36-26-13-22(6-7-28(26)37(29)18-21-8-10-40-11-9-21)15-33-27(14-24-17-32-19-35-24)31(39)41-25-4-2-3-5-25/h6-7,12-13,16-17,19,21,25,27,33H,2-5,8-11,14-15,18H2,1H3,(H,32,35)(H,34,38)
• InChIKey: WBLHCXGGRNWFAG-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 126.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 3-(1H-imidazol-5-yl)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate?

The IUPAC name of cyclopentyl 3-(1H-imidazol-5-yl)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate (CID 137313733) is cyclopentyl 3-(1H-imidazol-5-yl)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate.

What is the SMILES notation for cyclopentyl 3-(1H-imidazol-5-yl)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate?

The canonical SMILES for cyclopentyl 3-(1H-imidazol-5-yl)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate is Cc1cc(-c2nc3cc(CNC(Cc4cnc[nH]4)C(=O)OC4CCCC4)ccc3n2CC2CCOCC2)c[nH]c1=O.

What is the InChIKey of cyclopentyl 3-(1H-imidazol-5-yl)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate?

The InChIKey is WBLHCXGGRNWFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-20-12-23(16-34-30(20)38)29-36-26-13-22(6-7-28(26)37(29)18-21-8-10-40-11-9-21)15-33-27(14-24-17-32-19-35-24)31(39)41-25-4-2-3-5-25/h6-7,12-13,16-17,19,21,25,27,33H,2-5,8-11,14-15,18H2,1H3,(H,32,35)(H,34,38).

What are the key properties of cyclopentyl 3-(1H-imidazol-5-yl)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate?

cyclopentyl 3-(1H-imidazol-5-yl)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate has a molecular weight of 558.68 g/mol, XLogP of 4.04, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 3-(1H-imidazol-5-yl)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate is sourced from PubChem (CID 137313733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).