2-methylpropyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxolan-2-ylmethyl)benzimidazol-5-yl]methylamino]butanoate

C28H38N4O4 — CID 138642509

About 2-methylpropyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxolan-2-ylmethyl)benzimidazol-5-yl]methylamino]butanoate

2-methylpropyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxolan-2-ylmethyl)benzimidazol-5-yl]methylamino]butanoate (PubChem CID 138642509) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxolan-2-ylmethyl)benzimidazol-5-yl]methylamino]butanoate.

Molecular Properties

• Compound Name: 2-methylpropyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxolan-2-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
• PubChem CID: 138642509
• Molecular Formula: C28H38N4O4
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.29
• IUPAC Name: 2-methylpropyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxolan-2-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
• SMILES: CC[C@H](NCc1ccc2nc(-c3cc(C)c(=O)n(C)c3)n(CC3CCCO3)c2c1)C(=O)OCC(C)C
• InChI: InChI=1S/C28H38N4O4/c1-6-23(28(34)36-17-18(2)3)29-14-20-9-10-24-25(13-20)32(16-22-8-7-11-35-22)26(30-24)21-12-19(4)27(33)31(5)15-21/h9-10,12-13,15,18,22-23,29H,6-8,11,14,16-17H2,1-5H3/t22?,23-/m0/s1
• InChIKey: LFMZNTZVKFLUFG-WCSIJFPASA-N
• XLogP: 3.96
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxolan-2-ylmethyl)benzimidazol-5-yl]methylamino]butanoate?

The IUPAC name of 2-methylpropyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxolan-2-ylmethyl)benzimidazol-5-yl]methylamino]butanoate (CID 138642509) is 2-methylpropyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxolan-2-ylmethyl)benzimidazol-5-yl]methylamino]butanoate.

What is the SMILES notation for 2-methylpropyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxolan-2-ylmethyl)benzimidazol-5-yl]methylamino]butanoate?

The canonical SMILES for 2-methylpropyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxolan-2-ylmethyl)benzimidazol-5-yl]methylamino]butanoate is CC[C@H](NCc1ccc2nc(-c3cc(C)c(=O)n(C)c3)n(CC3CCCO3)c2c1)C(=O)OCC(C)C.

What is the InChIKey of 2-methylpropyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxolan-2-ylmethyl)benzimidazol-5-yl]methylamino]butanoate?

The InChIKey is LFMZNTZVKFLUFG-WCSIJFPASA-N. The full InChI is InChI=1S/C28H38N4O4/c1-6-23(28(34)36-17-18(2)3)29-14-20-9-10-24-25(13-20)32(16-22-8-7-11-35-22)26(30-24)21-12-19(4)27(33)31(5)15-21/h9-10,12-13,15,18,22-23,29H,6-8,11,14,16-17H2,1-5H3/t22?,23-/m0/s1.

What are the key properties of 2-methylpropyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxolan-2-ylmethyl)benzimidazol-5-yl]methylamino]butanoate?

2-methylpropyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxolan-2-ylmethyl)benzimidazol-5-yl]methylamino]butanoate has a molecular weight of 494.64 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxolan-2-ylmethyl)benzimidazol-5-yl]methylamino]butanoate is sourced from PubChem (CID 138642509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).