2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid

C27H35N5O5 — CID 134248576

About 2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid

2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid (PubChem CID 134248576) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 134248576
• Molecular Formula: C27H35N5O5
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.26
• IUPAC Name: 2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
• SMILES: CC(=O)N1CCC[C@H](Cn2c(-c3cc(C)c(=O)n(C)c3)nc3ccc(CNC(C(=O)O)C(C)O)cc32)C1
• InChI: InChI=1S/C27H35N5O5/c1-16-10-21(15-30(4)26(16)35)25-29-22-8-7-19(12-28-24(17(2)33)27(36)37)11-23(22)32(25)14-20-6-5-9-31(13-20)18(3)34/h7-8,10-11,15,17,20,24,28,33H,5-6,9,12-14H2,1-4H3,(H,36,37)/t17?,20-,24?/m0/s1
• InChIKey: KQRVCKUCXHAJQF-QOALBKQRSA-N
• XLogP: 1.89
• TPSA: 129.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid (CID 134248576) is 2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid is CC(=O)N1CCC[C@H](Cn2c(-c3cc(C)c(=O)n(C)c3)nc3ccc(CNC(C(=O)O)C(C)O)cc32)C1.

What is the InChIKey of 2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is KQRVCKUCXHAJQF-QOALBKQRSA-N. The full InChI is InChI=1S/C27H35N5O5/c1-16-10-21(15-30(4)26(16)35)25-29-22-8-7-19(12-28-24(17(2)33)27(36)37)11-23(22)32(25)14-20-6-5-9-31(13-20)18(3)34/h7-8,10-11,15,17,20,24,28,33H,5-6,9,12-14H2,1-4H3,(H,36,37)/t17?,20-,24?/m0/s1.

What are the key properties of 2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid?

2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 509.61 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 134248576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).