2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)-2,3-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoate

C28H40N4O5 — CID 138642321

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

2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)-2,3-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 138642321) has the molecular formula C28H40N4O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)-2,3-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)-2,3-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoate
• PubChem CID: 138642321
• Molecular Formula: C28H40N4O5
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.30
• IUPAC Name: 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)-2,3-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoate
• SMILES: Cc1cc(C2Nc3cc(CNC(C(=O)OCC(C)C)C(C)O)ccc3N2C2CCOCC2)cn(C)c1=O
• InChI: InChI=1S/C28H40N4O5/c1-17(2)16-37-28(35)25(19(4)33)29-14-20-6-7-24-23(13-20)30-26(32(24)22-8-10-36-11-9-22)21-12-18(3)27(34)31(5)15-21/h6-7,12-13,15,17,19,22,25-26,29-30,33H,8-11,14,16H2,1-5H3
• InChIKey: PKVATIKPNGCXEO-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 105.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)-2,3-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoate (CID 138642321) is 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)-2,3-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

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

The canonical SMILES for 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)-2,3-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoate is Cc1cc(C2Nc3cc(CNC(C(=O)OCC(C)C)C(C)O)ccc3N2C2CCOCC2)cn(C)c1=O.

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

The InChIKey is PKVATIKPNGCXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O5/c1-17(2)16-37-28(35)25(19(4)33)29-14-20-6-7-24-23(13-20)30-26(32(24)22-8-10-36-11-9-22)21-12-18(3)27(34)31(5)15-21/h6-7,12-13,15,17,19,22,25-26,29-30,33H,8-11,14,16H2,1-5H3.

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

2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)-2,3-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoate has a molecular weight of 512.65 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)-2,3-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 138642321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).