2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)-2,3-dihydrobenzimidazol-5-yl]methylamino]-4-methylpentanoic acid

C27H38N4O4 — CID 139566862

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

2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)-2,3-dihydrobenzimidazol-5-yl]methylamino]-4-methylpentanoic acid (PubChem CID 139566862) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)-2,3-dihydrobenzimidazol-5-yl]methylamino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)-2,3-dihydrobenzimidazol-5-yl]methylamino]-4-methylpentanoic acid
• PubChem CID: 139566862
• Molecular Formula: C27H38N4O4
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.29
• IUPAC Name: 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)-2,3-dihydrobenzimidazol-5-yl]methylamino]-4-methylpentanoic acid
• SMILES: Cc1cc(C2Nc3cc(CNC(CC(C)C)C(=O)O)ccc3N2CC2CCOCC2)cn(C)c1=O
• InChI: InChI=1S/C27H38N4O4/c1-17(2)11-23(27(33)34)28-14-20-5-6-24-22(13-20)29-25(21-12-18(3)26(32)30(4)16-21)31(24)15-19-7-9-35-10-8-19/h5-6,12-13,16-17,19,23,25,28-29H,7-11,14-15H2,1-4H3,(H,33,34)
• InChIKey: PUUKEDIJYIJESR-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 95.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)-2,3-dihydrobenzimidazol-5-yl]methylamino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)-2,3-dihydrobenzimidazol-5-yl]methylamino]-4-methylpentanoic acid (CID 139566862) is 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)-2,3-dihydrobenzimidazol-5-yl]methylamino]-4-methylpentanoic acid.

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

The canonical SMILES for 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)-2,3-dihydrobenzimidazol-5-yl]methylamino]-4-methylpentanoic acid is Cc1cc(C2Nc3cc(CNC(CC(C)C)C(=O)O)ccc3N2CC2CCOCC2)cn(C)c1=O.

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

The InChIKey is PUUKEDIJYIJESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-17(2)11-23(27(33)34)28-14-20-5-6-24-22(13-20)29-25(21-12-18(3)26(32)30(4)16-21)31(24)15-19-7-9-35-10-8-19/h5-6,12-13,16-17,19,23,25,28-29H,7-11,14-15H2,1-4H3,(H,33,34).

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

2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)-2,3-dihydrobenzimidazol-5-yl]methylamino]-4-methylpentanoic acid has a molecular weight of 482.63 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)-2,3-dihydrobenzimidazol-5-yl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 139566862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).