2-methylpropyl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate

C30H42N4O6 — CID 122538626

About 2-methylpropyl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate

2-methylpropyl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate (PubChem CID 122538626) has the molecular formula C30H42N4O6 and a molecular weight of 554.69 g/mol. Its IUPAC name is 2-methylpropyl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate
• PubChem CID: 122538626
• Molecular Formula: C30H42N4O6
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.31
• IUPAC Name: 2-methylpropyl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate
• SMILES: Cc1cc(-c2nc3ccc(OCCNC(C(=O)OCC(C)C)C(C)O)cc3n2CC2CCOCC2)cn(C)c1=O
• InChI: InChI=1S/C30H42N4O6/c1-19(2)18-40-30(37)27(21(4)35)31-10-13-39-24-6-7-25-26(15-24)34(16-22-8-11-38-12-9-22)28(32-25)23-14-20(3)29(36)33(5)17-23/h6-7,14-15,17,19,21-22,27,31,35H,8-13,16,18H2,1-5H3
• InChIKey: RPAAVYKAJHLIHQ-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 116.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate?

The IUPAC name of 2-methylpropyl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate (CID 122538626) is 2-methylpropyl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate.

What is the SMILES notation for 2-methylpropyl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate?

The canonical SMILES for 2-methylpropyl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate is Cc1cc(-c2nc3ccc(OCCNC(C(=O)OCC(C)C)C(C)O)cc3n2CC2CCOCC2)cn(C)c1=O.

What is the InChIKey of 2-methylpropyl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate?

The InChIKey is RPAAVYKAJHLIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O6/c1-19(2)18-40-30(37)27(21(4)35)31-10-13-39-24-6-7-25-26(15-24)34(16-22-8-11-38-12-9-22)28(32-25)23-14-20(3)29(36)33(5)17-23/h6-7,14-15,17,19,21-22,27,31,35H,8-13,16,18H2,1-5H3.

What are the key properties of 2-methylpropyl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate?

2-methylpropyl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate has a molecular weight of 554.69 g/mol, XLogP of 3.05, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate is sourced from PubChem (CID 122538626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).