(2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid

C25H35N5O7 — CID 87348544

About (2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid

(2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid (PubChem CID 87348544) has the molecular formula C25H35N5O7 and a molecular weight of 517.58 g/mol. Its IUPAC name is (2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
• PubChem CID: 87348544
• Molecular Formula: C25H35N5O7
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.25
• IUPAC Name: (2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
• SMILES: C[C@@]1(C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C[C@H](OCC(=O)N2CCCC2)CN1C(=O)O
• InChI: InChI=1S/C25H35N5O7/c1-25(23(33)29-13-11-27(12-14-29)18-7-3-2-4-8-18)20(22(32)26-36)15-19(16-30(25)24(34)35)37-17-21(31)28-9-5-6-10-28/h2-4,7-8,19-20,36H,5-6,9-17H2,1H3,(H,26,32)(H,34,35)/t19-,20+,25-/m0/s1
• InChIKey: BZDPUBXGWMYQPT-DFIYOIEZSA-N
• XLogP: 0.61
• TPSA: 142.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	0.61
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-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid?

The IUPAC name of (2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid (CID 87348544) is (2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid.

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

The canonical SMILES for (2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid is C[C@@]1(C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C[C@H](OCC(=O)N2CCCC2)CN1C(=O)O.

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

The InChIKey is BZDPUBXGWMYQPT-DFIYOIEZSA-N. The full InChI is InChI=1S/C25H35N5O7/c1-25(23(33)29-13-11-27(12-14-29)18-7-3-2-4-8-18)20(22(32)26-36)15-19(16-30(25)24(34)35)37-17-21(31)28-9-5-6-10-28/h2-4,7-8,19-20,36H,5-6,9-17H2,1H3,(H,26,32)(H,34,35)/t19-,20+,25-/m0/s1.

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

(2S,3S,5S)-3-(hydroxycarbamoyl)-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid has a molecular weight of 517.58 g/mol, XLogP of 0.61, 6 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-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87348544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).