(2S)-N-benzyl-N-(2-hydroxyethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide

C28H29N3O4 — CID 131725606

IUPAC(2S)-N-benzyl-N-(2-hydroxyethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
SMILESCON=C1C[C@@H](C(=O)N(CCO)Cc2ccccc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C28H29N3O4/c1-35-29-25-18-26(28(34)30(16-17-32)19-21-8-4-2-5-9-21)31(20-25)27(33)24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-15,26,32H,16-20H2,1H3/t26-/m0/s1
InChIKeyFEXKDCIQCLQUGX-SANMLTNESA-N
MW471.56 g/mol
LogP3.59
Rot. Bonds8

About (2S)-N-benzyl-N-(2-hydroxyethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide

(2S)-N-benzyl-N-(2-hydroxyethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 131725606) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is (2S)-N-benzyl-N-(2-hydroxyethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-N-(2-hydroxyethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID131725606
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name(2S)-N-benzyl-N-(2-hydroxyethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
SMILESCON=C1C[C@@H](C(=O)N(CCO)Cc2ccccc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C28H29N3O4/c1-35-29-25-18-26(28(34)30(16-17-32)19-21-8-4-2-5-9-21)31(20-25)27(33)24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-15,26,32H,16-20H2,1H3/t26-/m0/s1
InChIKeyFEXKDCIQCLQUGX-SANMLTNESA-N
XLogP3.59
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
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'}

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Related Compounds

(2S,4E)-N'-hydroxy-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboximidamide
CID 86614668
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 10161505
[(2S,4Z)-2-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585497
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
(2S)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 131725611
(2S)-N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 131725579
(4E)-N-(4-hydroxycyclohexyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 10181428
N-(1-hydroxypropan-2-yl)-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 139969868
N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 87886728
(2S)-N-[(2R)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 131725575
[(2S,4E)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 10110957

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-N-(2-hydroxyethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-N-(2-hydroxyethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide (CID 131725606) is (2S)-N-benzyl-N-(2-hydroxyethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-N-(2-hydroxyethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-N-(2-hydroxyethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide is CON=C1C[C@@H](C(=O)N(CCO)Cc2ccccc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of (2S)-N-benzyl-N-(2-hydroxyethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is FEXKDCIQCLQUGX-SANMLTNESA-N. The full InChI is InChI=1S/C28H29N3O4/c1-35-29-25-18-26(28(34)30(16-17-32)19-21-8-4-2-5-9-21)31(20-25)27(33)24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-15,26,32H,16-20H2,1H3/t26-/m0/s1.
What are the key properties of (2S)-N-benzyl-N-(2-hydroxyethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
(2S)-N-benzyl-N-(2-hydroxyethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-N-(2-hydroxyethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 131725606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).