(2S,3S)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid

C25H32N4O7 — CID 87349108

About (2S,3S)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid

(2S,3S)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid (PubChem CID 87349108) has the molecular formula C25H32N4O7 and a molecular weight of 500.55 g/mol. Its IUPAC name is (2S,3S)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid
• PubChem CID: 87349108
• Molecular Formula: C25H32N4O7
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.23
• IUPAC Name: (2S,3S)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid
• SMILES: C[C@@]1(C(=O)N2CC=C(c3ccccc3)CC2)[C@@H](C(=O)NO)CC(OC(=O)N2CCCC2)CN1C(=O)O
• InChI: InChI=1S/C25H32N4O7/c1-25(22(31)27-13-9-18(10-14-27)17-7-3-2-4-8-17)20(21(30)26-35)15-19(16-29(25)23(32)33)36-24(34)28-11-5-6-12-28/h2-4,7-9,19-20,35H,5-6,10-16H2,1H3,(H,26,30)(H,32,33)/t19?,20-,25+/m1/s1
• InChIKey: PNZWNSRNHBYLMU-PJLIZKDPSA-N
• XLogP: 2.17
• TPSA: 139.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid?

The IUPAC name of (2S,3S)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid (CID 87349108) is (2S,3S)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid.

What is the SMILES notation for (2S,3S)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid?

The canonical SMILES for (2S,3S)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid is C[C@@]1(C(=O)N2CC=C(c3ccccc3)CC2)[C@@H](C(=O)NO)CC(OC(=O)N2CCCC2)CN1C(=O)O.

What is the InChIKey of (2S,3S)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid?

The InChIKey is PNZWNSRNHBYLMU-PJLIZKDPSA-N. The full InChI is InChI=1S/C25H32N4O7/c1-25(22(31)27-13-9-18(10-14-27)17-7-3-2-4-8-17)20(21(30)26-35)15-19(16-29(25)23(32)33)36-24(34)28-11-5-6-12-28/h2-4,7-9,19-20,35H,5-6,10-16H2,1H3,(H,26,30)(H,32,33)/t19?,20-,25+/m1/s1.

What are the key properties of (2S,3S)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid?

(2S,3S)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid has a molecular weight of 500.55 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 87349108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).