2,2-dimethylpropyl 3-methyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate

C30H42N4O4 — CID 137282845

About 2,2-dimethylpropyl 3-methyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate

2,2-dimethylpropyl 3-methyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate (PubChem CID 137282845) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3-methyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 3-methyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
• PubChem CID: 137282845
• Molecular Formula: C30H42N4O4
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.32
• IUPAC Name: 2,2-dimethylpropyl 3-methyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
• SMILES: Cc1cc(-c2nc3cc(CNC(C(=O)OCC(C)(C)C)C(C)C)ccc3n2CC2CCOCC2)c[nH]c1=O
• InChI: InChI=1S/C30H42N4O4/c1-19(2)26(29(36)38-18-30(4,5)6)31-15-22-7-8-25-24(14-22)33-27(23-13-20(3)28(35)32-16-23)34(25)17-21-9-11-37-12-10-21/h7-8,13-14,16,19,21,26,31H,9-12,15,17-18H2,1-6H3,(H,32,35)
• InChIKey: CMIXZDHIUWDLKR-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2,2-dimethylpropyl 3-methyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate (CID 137282845) is 2,2-dimethylpropyl 3-methyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate.

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

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

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

The InChIKey is CMIXZDHIUWDLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-19(2)26(29(36)38-18-30(4,5)6)31-15-22-7-8-25-24(14-22)33-27(23-13-20(3)28(35)32-16-23)34(25)17-21-9-11-37-12-10-21/h7-8,13-14,16,19,21,26,31H,9-12,15,17-18H2,1-6H3,(H,32,35).

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

2,2-dimethylpropyl 3-methyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate has a molecular weight of 522.69 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 3-methyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate is sourced from PubChem (CID 137282845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).