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

C27H28N4O3 — CID 131725611

IUPAC(2S)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
SMILESCON=C1C[C@@H](C(=O)NCCNc2ccccc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C27H28N4O3/c1-34-30-24-18-25(26(32)29-17-16-28-23-10-6-3-7-11-23)31(19-24)27(33)22-14-12-21(13-15-22)20-8-4-2-5-9-20/h2-15,25,28H,16-19H2,1H3,(H,29,32)/t25-/m0/s1
InChIKeyIHVYLODBADSGMC-VWLOTQADSA-N
MW456.55 g/mol
LogP3.80
Rot. Bonds8

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

(2S)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 131725611) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is (2S)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID131725611
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name(2S)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
SMILESCON=C1C[C@@H](C(=O)NCCNc2ccccc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C27H28N4O3/c1-34-30-24-18-25(26(32)29-17-16-28-23-10-6-3-7-11-23)31(19-24)27(33)22-14-12-21(13-15-22)20-8-4-2-5-9-20/h2-15,25,28H,16-19H2,1H3,(H,29,32)/t25-/m0/s1
InChIKeyIHVYLODBADSGMC-VWLOTQADSA-N
XLogP3.80
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-anilinoethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide
CID 87752210
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 10161505
(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-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 131726386
(2S)-N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 131725579
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide
CID 10139308
methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate
CID 140538983
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,4Z)-2-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585497
(2S,4E)-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide
CID 87752356

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide (CID 131725611) is (2S)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide is CON=C1C[C@@H](C(=O)NCCNc2ccccc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of (2S)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is IHVYLODBADSGMC-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-34-30-24-18-25(26(32)29-17-16-28-23-10-6-3-7-11-23)31(19-24)27(33)22-14-12-21(13-15-22)20-8-4-2-5-9-20/h2-15,25,28H,16-19H2,1H3,(H,29,32)/t25-/m0/s1.
What are the key properties of (2S)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
(2S)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 131725611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).