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

C27H34ClN5O4 — CID 146314971

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

(2S,3R)-2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoyl chloride (PubChem CID 146314971) has the molecular formula C27H34ClN5O4 and a molecular weight of 528.05 g/mol. Its IUPAC name is (2S,3R)-2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoyl chloride.

Molecular Properties

• Compound Name: (2S,3R)-2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoyl chloride
• PubChem CID: 146314971
• Molecular Formula: C27H34ClN5O4
• Molecular Weight: 528.05 g/mol
• Exact Mass: 527.23
• IUPAC Name: (2S,3R)-2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoyl chloride
• SMILES: CC(=O)N1CCC[C@H](Cn2c(-c3cc(C)c(=O)n(C)c3)nc3ccc(CN[C@H](C(=O)Cl)[C@@H](C)O)cc32)C1
• InChI: InChI=1S/C27H34ClN5O4/c1-16-10-21(15-31(4)27(16)37)26-30-22-8-7-19(12-29-24(17(2)34)25(28)36)11-23(22)33(26)14-20-6-5-9-32(13-20)18(3)35/h7-8,10-11,15,17,20,24,29,34H,5-6,9,12-14H2,1-4H3/t17-,20+,24+/m1/s1
• InChIKey: BXPVUWOVSGMJCE-YQOVMPOYSA-N
• XLogP: 2.57
• TPSA: 109.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.05
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoyl chloride (CID 146314971) is (2S,3R)-2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoyl chloride.

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

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

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

The InChIKey is BXPVUWOVSGMJCE-YQOVMPOYSA-N. The full InChI is InChI=1S/C27H34ClN5O4/c1-16-10-21(15-31(4)27(16)37)26-30-22-8-7-19(12-29-24(17(2)34)25(28)36)11-23(22)33(26)14-20-6-5-9-32(13-20)18(3)35/h7-8,10-11,15,17,20,24,29,34H,5-6,9,12-14H2,1-4H3/t17-,20+,24+/m1/s1.

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

(2S,3R)-2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoyl chloride has a molecular weight of 528.05 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoyl chloride is sourced from PubChem (CID 146314971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).