(2S)-1-[(2S)-2-(benzhydrylideneamino)-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide

C31H34ClN3O3 — CID 59997871

About (2S)-1-[(2S)-2-(benzhydrylideneamino)-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-(benzhydrylideneamino)-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 59997871) has the molecular formula C31H34ClN3O3 and a molecular weight of 532.08 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(benzhydrylideneamino)-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-(benzhydrylideneamino)-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 59997871
• Molecular Formula: C31H34ClN3O3
• Molecular Weight: 532.08 g/mol
• Exact Mass: 531.23
• IUPAC Name: (2S)-1-[(2S)-2-(benzhydrylideneamino)-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide
• SMILES: CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)C(C)(C)CO)c1ccc(Cl)cc1
• InChI: InChI=1S/C31H34ClN3O3/c1-31(2,21-36)28(33-27(22-11-6-4-7-12-22)23-13-8-5-9-14-23)30(38)35-20-10-15-26(35)29(37)34(3)25-18-16-24(32)17-19-25/h4-9,11-14,16-19,26,28,36H,10,15,20-21H2,1-3H3/t26-,28+/m0/s1
• InChIKey: SBSFHHXOIHYVIR-XTEPFMGCSA-N
• XLogP: 5.22
• TPSA: 73.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.08
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(benzhydrylideneamino)-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-(benzhydrylideneamino)-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide (CID 59997871) is (2S)-1-[(2S)-2-(benzhydrylideneamino)-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-(benzhydrylideneamino)-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-(benzhydrylideneamino)-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide is CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)C(C)(C)CO)c1ccc(Cl)cc1.

What is the InChIKey of (2S)-1-[(2S)-2-(benzhydrylideneamino)-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide?

The InChIKey is SBSFHHXOIHYVIR-XTEPFMGCSA-N. The full InChI is InChI=1S/C31H34ClN3O3/c1-31(2,21-36)28(33-27(22-11-6-4-7-12-22)23-13-8-5-9-14-23)30(38)35-20-10-15-26(35)29(37)34(3)25-18-16-24(32)17-19-25/h4-9,11-14,16-19,26,28,36H,10,15,20-21H2,1-3H3/t26-,28+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-(benzhydrylideneamino)-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-(benzhydrylideneamino)-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 532.08 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-(benzhydrylideneamino)-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59997871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).