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

C25H34N4O5 — CID 138642508

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

(2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid (PubChem CID 138642508) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 138642508
• Molecular Formula: C25H34N4O5
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.25
• IUPAC Name: (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
• SMILES: Cc1cc(C2Nc3ccc(CN[C@H](C(=O)O)C(C)O)cc3N2CC2CCCCO2)cn(C)c1=O
• InChI: InChI=1S/C25H34N4O5/c1-15-10-18(13-28(3)24(15)31)23-27-20-8-7-17(12-26-22(16(2)30)25(32)33)11-21(20)29(23)14-19-6-4-5-9-34-19/h7-8,10-11,13,16,19,22-23,26-27,30H,4-6,9,12,14H2,1-3H3,(H,32,33)/t16?,19?,22-,23?/m0/s1
• InChIKey: UIILKAQOPIFYPA-KKQYKEGWSA-N
• XLogP: 2.12
• TPSA: 116.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid (CID 138642508) is (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid.

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

The canonical SMILES for (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid is Cc1cc(C2Nc3ccc(CN[C@H](C(=O)O)C(C)O)cc3N2CC2CCCCO2)cn(C)c1=O.

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

The InChIKey is UIILKAQOPIFYPA-KKQYKEGWSA-N. The full InChI is InChI=1S/C25H34N4O5/c1-15-10-18(13-28(3)24(15)31)23-27-20-8-7-17(12-26-22(16(2)30)25(32)33)11-21(20)29(23)14-19-6-4-5-9-34-19/h7-8,10-11,13,16,19,22-23,26-27,30H,4-6,9,12,14H2,1-3H3,(H,32,33)/t16?,19?,22-,23?/m0/s1.

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

(2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 470.57 g/mol, XLogP of 2.12, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 138642508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).