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

C28H38N4O5 — CID 139566744

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

propan-2-yl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 139566744) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is propan-2-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: propan-2-yl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
• PubChem CID: 139566744
• Molecular Formula: C28H38N4O5
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.28
• IUPAC Name: propan-2-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)OC(C)C)[C@@H](C)O)cc3n2CC2CCCCO2)cn(C)c1=O
• InChI: InChI=1S/C28H38N4O5/c1-17(2)37-28(35)25(19(4)33)29-14-20-9-10-23-24(13-20)32(16-22-8-6-7-11-36-22)26(30-23)21-12-18(3)27(34)31(5)15-21/h9-10,12-13,15,17,19,22,25,29,33H,6-8,11,14,16H2,1-5H3/t19-,22?,25?/m1/s1
• InChIKey: WFYDRHAVRAHPHC-FMGIXGHUSA-N
• XLogP: 3.07
• TPSA: 107.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-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 propan-2-yl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (CID 139566744) is propan-2-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 propan-2-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 propan-2-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)OC(C)C)[C@@H](C)O)cc3n2CC2CCCCO2)cn(C)c1=O.

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

The InChIKey is WFYDRHAVRAHPHC-FMGIXGHUSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-17(2)37-28(35)25(19(4)33)29-14-20-9-10-23-24(13-20)32(16-22-8-6-7-11-36-22)26(30-23)21-12-18(3)27(34)31(5)15-21/h9-10,12-13,15,17,19,22,25,29,33H,6-8,11,14,16H2,1-5H3/t19-,22?,25?/m1/s1.

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

propan-2-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 510.64 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-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 139566744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).