2-[(2S)-1-[4-(2-cyanophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-N-(2-hydroxy-2-phenylethyl)acetamide

C29H28N4O4 — CID 139969879

IUPAC2-[(2S)-1-[4-(2-cyanophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-N-(2-hydroxy-2-phenylethyl)acetamide
SMILESCON=C1C[C@@H](CC(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C#N)cc2)C1
InChIInChI=1S/C29H28N4O4/c1-37-32-24-15-25(16-28(35)31-18-27(34)21-7-3-2-4-8-21)33(19-24)29(36)22-13-11-20(12-14-22)26-10-6-5-9-23(26)17-30/h2-14,25,27,34H,15-16,18-19H2,1H3,(H,31,35)/t25-,27?/m0/s1
InChIKeyCPPHHTHGRGEEBO-PVCWFJFTSA-N
MW496.57 g/mol
LogP3.68
Rot. Bonds8

About 2-[(2S)-1-[4-(2-cyanophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-N-(2-hydroxy-2-phenylethyl)acetamide

2-[(2S)-1-[4-(2-cyanophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-N-(2-hydroxy-2-phenylethyl)acetamide (PubChem CID 139969879) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-[(2S)-1-[4-(2-cyanophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-N-(2-hydroxy-2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-1-[4-(2-cyanophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-N-(2-hydroxy-2-phenylethyl)acetamide
PubChem CID139969879
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name2-[(2S)-1-[4-(2-cyanophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-N-(2-hydroxy-2-phenylethyl)acetamide
SMILESCON=C1C[C@@H](CC(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C#N)cc2)C1
InChIInChI=1S/C29H28N4O4/c1-37-32-24-15-25(16-28(35)31-18-27(34)21-7-3-2-4-8-21)33(19-24)29(36)22-13-11-20(12-14-22)26-10-6-5-9-23(26)17-30/h2-14,25,27,34H,15-16,18-19H2,1H3,(H,31,35)/t25-,27?/m0/s1
InChIKeyCPPHHTHGRGEEBO-PVCWFJFTSA-N
XLogP3.68
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(2S)-1-[4-(2-cyanophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-N-(2-hydroxy-2-phenylethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-(2-cyanophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-N-(2-hydroxy-2-phenylethyl)acetamide?
The IUPAC name of 2-[(2S)-1-[4-(2-cyanophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-N-(2-hydroxy-2-phenylethyl)acetamide (CID 139969879) is 2-[(2S)-1-[4-(2-cyanophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-N-(2-hydroxy-2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(2S)-1-[4-(2-cyanophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-N-(2-hydroxy-2-phenylethyl)acetamide?
The canonical SMILES for 2-[(2S)-1-[4-(2-cyanophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-N-(2-hydroxy-2-phenylethyl)acetamide is CON=C1C[C@@H](CC(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C#N)cc2)C1.
What is the InChIKey of 2-[(2S)-1-[4-(2-cyanophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-N-(2-hydroxy-2-phenylethyl)acetamide?
The InChIKey is CPPHHTHGRGEEBO-PVCWFJFTSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-37-32-24-15-25(16-28(35)31-18-27(34)21-7-3-2-4-8-21)33(19-24)29(36)22-13-11-20(12-14-22)26-10-6-5-9-23(26)17-30/h2-14,25,27,34H,15-16,18-19H2,1H3,(H,31,35)/t25-,27?/m0/s1.
What are the key properties of 2-[(2S)-1-[4-(2-cyanophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-N-(2-hydroxy-2-phenylethyl)acetamide?
2-[(2S)-1-[4-(2-cyanophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-N-(2-hydroxy-2-phenylethyl)acetamide has a molecular weight of 496.57 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-(2-cyanophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-N-(2-hydroxy-2-phenylethyl)acetamide is sourced from PubChem (CID 139969879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).