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

C28H36N4O5 — CID 161241957

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

(2S,3R)-2-[2-[1-[[(3S)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoic acid (PubChem CID 161241957) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is (2S,3R)-2-[2-[1-[[(3S)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[2-[1-[[(3S)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoic acid
• PubChem CID: 161241957
• Molecular Formula: C28H36N4O5
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: (2S,3R)-2-[2-[1-[[(3S)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoic acid
• SMILES: CC(=O)N1CCC[C@@H](Cn2c(-c3cc(C)c(=O)n(C)c3)nc3cc(CC[C@H](C(=O)O)[C@@H](C)O)ccc32)C1
• InChI: InChI=1S/C28H36N4O5/c1-17-12-22(16-30(4)27(17)35)26-29-24-13-20(7-9-23(18(2)33)28(36)37)8-10-25(24)32(26)15-21-6-5-11-31(14-21)19(3)34/h8,10,12-13,16,18,21,23,33H,5-7,9,11,14-15H2,1-4H3,(H,36,37)/t18-,21-,23+/m1/s1
• InChIKey: VACZVCMIQNXYGP-AAIMPIBUSA-N
• XLogP: 2.98
• TPSA: 117.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-2-[2-[1-[[(3S)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoic acid (CID 161241957) is (2S,3R)-2-[2-[1-[[(3S)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoic acid.

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

The canonical SMILES for (2S,3R)-2-[2-[1-[[(3S)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoic acid is CC(=O)N1CCC[C@@H](Cn2c(-c3cc(C)c(=O)n(C)c3)nc3cc(CC[C@H](C(=O)O)[C@@H](C)O)ccc32)C1.

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

The InChIKey is VACZVCMIQNXYGP-AAIMPIBUSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-17-12-22(16-30(4)27(17)35)26-29-24-13-20(7-9-23(18(2)33)28(36)37)8-10-25(24)32(26)15-21-6-5-11-31(14-21)19(3)34/h8,10,12-13,16,18,21,23,33H,5-7,9,11,14-15H2,1-4H3,(H,36,37)/t18-,21-,23+/m1/s1.

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

(2S,3R)-2-[2-[1-[[(3S)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoic acid has a molecular weight of 508.62 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[2-[1-[[(3S)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoic acid is sourced from PubChem (CID 161241957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).