(2S)-N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide

C26H31N3O4 — CID 131725579

IUPAC(2S)-N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
SMILESCON=C1C[C@@H](C(=O)N[C@@H]2CCCC[C@H]2CO)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C26H31N3O4/c1-33-28-22-15-24(25(31)27-23-10-6-5-9-21(23)17-30)29(16-22)26(32)20-13-11-19(12-14-20)18-7-3-2-4-8-18/h2-4,7-8,11-14,21,23-24,30H,5-6,9-10,15-17H2,1H3,(H,27,31)/t21-,23+,24-/m0/s1
InChIKeyCUSSSJCUURTDOI-QTJGBDASSA-N
MW449.55 g/mol
LogP3.24
Rot. Bonds6

About (2S)-N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide

(2S)-N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 131725579) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (2S)-N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID131725579
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(2S)-N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
SMILESCON=C1C[C@@H](C(=O)N[C@@H]2CCCC[C@H]2CO)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C26H31N3O4/c1-33-28-22-15-24(25(31)27-23-10-6-5-9-21(23)17-30)29(16-22)26(32)20-13-11-19(12-14-20)18-7-3-2-4-8-18/h2-4,7-8,11-14,21,23-24,30H,5-6,9-10,15-17H2,1H3,(H,27,31)/t21-,23+,24-/m0/s1
InChIKeyCUSSSJCUURTDOI-QTJGBDASSA-N
XLogP3.24
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(4E)-N-(4-hydroxycyclohexyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 10181428
(2S,4E)-N'-hydroxy-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboximidamide
CID 86614668
(2S)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 131725611
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 10161505
[(2S,4Z)-2-(2-hydroxyethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585499
methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate
CID 140538983
2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 140538982
N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide
CID 139969846
(2S)-N-benzyl-N-(2-hydroxyethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 131725606
[(2S,4Z)-2-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585497
(2S,4E)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide
CID 87752210
(2S)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 131726386

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide (CID 131725579) is (2S)-N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide is CON=C1C[C@@H](C(=O)N[C@@H]2CCCC[C@H]2CO)N(C(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of (2S)-N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is CUSSSJCUURTDOI-QTJGBDASSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-33-28-22-15-24(25(31)27-23-10-6-5-9-21(23)17-30)29(16-22)26(32)20-13-11-19(12-14-20)18-7-3-2-4-8-18/h2-4,7-8,11-14,21,23-24,30H,5-6,9-10,15-17H2,1H3,(H,27,31)/t21-,23+,24-/m0/s1.
What are the key properties of (2S)-N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
(2S)-N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 131725579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).