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

C29H38N4O6 — CID 138642327

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

[(3S)-oxolan-3-yl] (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 138642327) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

• Compound Name: [(3S)-oxolan-3-yl] (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
• PubChem CID: 138642327
• Molecular Formula: C29H38N4O6
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.28
• IUPAC Name: [(3S)-oxolan-3-yl] (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
• SMILES: Cc1cc(-c2nc3ccc(CNC(C(=O)O[C@H]4CCOC4)[C@@H](C)O)cc3n2CC2CCCCO2)cn(C)c1=O
• InChI: InChI=1S/C29H38N4O6/c1-18-12-21(15-32(3)28(18)35)27-31-24-8-7-20(13-25(24)33(27)16-22-6-4-5-10-38-22)14-30-26(19(2)34)29(36)39-23-9-11-37-17-23/h7-8,12-13,15,19,22-23,26,30,34H,4-6,9-11,14,16-17H2,1-3H3/t19-,22?,23+,26?/m1/s1
• InChIKey: FCWLJBVPCVWWTR-BBWLOELESA-N
• XLogP: 2.45
• TPSA: 116.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(3S)-oxolan-3-yl] (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (CID 138642327) is [(3S)-oxolan-3-yl] (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

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

The canonical SMILES for [(3S)-oxolan-3-yl] (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is Cc1cc(-c2nc3ccc(CNC(C(=O)O[C@H]4CCOC4)[C@@H](C)O)cc3n2CC2CCCCO2)cn(C)c1=O.

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

The InChIKey is FCWLJBVPCVWWTR-BBWLOELESA-N. The full InChI is InChI=1S/C29H38N4O6/c1-18-12-21(15-32(3)28(18)35)27-31-24-8-7-20(13-25(24)33(27)16-22-6-4-5-10-38-22)14-30-26(19(2)34)29(36)39-23-9-11-37-17-23/h7-8,12-13,15,19,22-23,26,30,34H,4-6,9-11,14,16-17H2,1-3H3/t19-,22?,23+,26?/m1/s1.

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

[(3S)-oxolan-3-yl] (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate has a molecular weight of 538.65 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-oxolan-3-yl] (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 138642327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).