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

C29H40N4O5 — CID 156546939

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

tert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 156546939) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is tert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
• PubChem CID: 156546939
• Molecular Formula: C29H40N4O5
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.30
• IUPAC Name: tert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
• SMILES: Cc1cc(-c2nc3ccc(CNC(C(=O)OC(C)(C)C)C(C)O)cc3n2C[C@H]2CCCCO2)cn(C)c1=O
• InChI: InChI=1S/C29H40N4O5/c1-18-13-21(16-32(6)27(18)35)26-31-23-11-10-20(14-24(23)33(26)17-22-9-7-8-12-37-22)15-30-25(19(2)34)28(36)38-29(3,4)5/h10-11,13-14,16,19,22,25,30,34H,7-9,12,15,17H2,1-6H3/t19?,22-,25?/m1/s1
• InChIKey: LYAOIOFGKHMZKD-WRVMZKTCSA-N
• XLogP: 3.46
• TPSA: 107.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (CID 156546939) is tert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is Cc1cc(-c2nc3ccc(CNC(C(=O)OC(C)(C)C)C(C)O)cc3n2C[C@H]2CCCCO2)cn(C)c1=O.

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

The InChIKey is LYAOIOFGKHMZKD-WRVMZKTCSA-N. The full InChI is InChI=1S/C29H40N4O5/c1-18-13-21(16-32(6)27(18)35)26-31-23-11-10-20(14-24(23)33(26)17-22-9-7-8-12-37-22)15-30-25(19(2)34)28(36)38-29(3,4)5/h10-11,13-14,16,19,22,25,30,34H,7-9,12,15,17H2,1-6H3/t19?,22-,25?/m1/s1.

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

tert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate has a molecular weight of 524.66 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 156546939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).