(2S,3S,5S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(piperidine-1-carbonyloxy)piperidine-1-carboxylic acid

C24H33N5O7 — CID 87530082

About (2S,3S,5S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(piperidine-1-carbonyloxy)piperidine-1-carboxylic acid

(2S,3S,5S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(piperidine-1-carbonyloxy)piperidine-1-carboxylic acid (PubChem CID 87530082) has the molecular formula C24H33N5O7 and a molecular weight of 503.56 g/mol. Its IUPAC name is (2S,3S,5S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(piperidine-1-carbonyloxy)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,5S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(piperidine-1-carbonyloxy)piperidine-1-carboxylic acid
• PubChem CID: 87530082
• Molecular Formula: C24H33N5O7
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.24
• IUPAC Name: (2S,3S,5S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(piperidine-1-carbonyloxy)piperidine-1-carboxylic acid
• SMILES: O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCCC2)CN(C(=O)O)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C24H33N5O7/c30-21(25-35)19-15-18(36-24(34)28-9-5-2-6-10-28)16-29(23(32)33)20(19)22(31)27-13-11-26(12-14-27)17-7-3-1-4-8-17/h1,3-4,7-8,18-20,35H,2,5-6,9-16H2,(H,25,30)(H,32,33)/t18-,19-,20-/m0/s1
• InChIKey: AZUWRPVJOZJSTH-UFYCRDLUSA-N
• XLogP: 1.20
• TPSA: 142.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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,5S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(piperidine-1-carbonyloxy)piperidine-1-carboxylic acid?

The IUPAC name of (2S,3S,5S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(piperidine-1-carbonyloxy)piperidine-1-carboxylic acid (CID 87530082) is (2S,3S,5S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(piperidine-1-carbonyloxy)piperidine-1-carboxylic acid.

What is the SMILES notation for (2S,3S,5S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(piperidine-1-carbonyloxy)piperidine-1-carboxylic acid?

The canonical SMILES for (2S,3S,5S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(piperidine-1-carbonyloxy)piperidine-1-carboxylic acid is O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCCC2)CN(C(=O)O)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1.

What is the InChIKey of (2S,3S,5S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(piperidine-1-carbonyloxy)piperidine-1-carboxylic acid?

The InChIKey is AZUWRPVJOZJSTH-UFYCRDLUSA-N. The full InChI is InChI=1S/C24H33N5O7/c30-21(25-35)19-15-18(36-24(34)28-9-5-2-6-10-28)16-29(23(32)33)20(19)22(31)27-13-11-26(12-14-27)17-7-3-1-4-8-17/h1,3-4,7-8,18-20,35H,2,5-6,9-16H2,(H,25,30)(H,32,33)/t18-,19-,20-/m0/s1.

What are the key properties of (2S,3S,5S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(piperidine-1-carbonyloxy)piperidine-1-carboxylic acid?

(2S,3S,5S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(piperidine-1-carbonyloxy)piperidine-1-carboxylic acid has a molecular weight of 503.56 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(piperidine-1-carbonyloxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 87530082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).