(2S,4E)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide

C26H27N5O3 — CID 87752210

IUPAC(2S,4E)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide
SMILESCO/N=C1\C[C@@H](C(=O)NCCNc2ccccc2)N(C(=O)c2ccc(-c3ccncc3)cc2)C1
InChIInChI=1S/C26H27N5O3/c1-34-30-23-17-24(25(32)29-16-15-28-22-5-3-2-4-6-22)31(18-23)26(33)21-9-7-19(8-10-21)20-11-13-27-14-12-20/h2-14,24,28H,15-18H2,1H3,(H,29,32)/b30-23+/t24-/m0/s1
InChIKeyKKECGIOIEZVARE-SWWPGYFCSA-N
MW457.53 g/mol
LogP3.19
Rot. Bonds8

About (2S,4E)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide

(2S,4E)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 87752210) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is (2S,4E)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4E)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID87752210
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name(2S,4E)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide
SMILESCO/N=C1\C[C@@H](C(=O)NCCNc2ccccc2)N(C(=O)c2ccc(-c3ccncc3)cc2)C1
InChIInChI=1S/C26H27N5O3/c1-34-30-23-17-24(25(32)29-16-15-28-22-5-3-2-4-6-22)31(18-23)26(33)21-9-7-19(8-10-21)20-11-13-27-14-12-20/h2-14,24,28H,15-18H2,1H3,(H,29,32)/b30-23+/t24-/m0/s1
InChIKeyKKECGIOIEZVARE-SWWPGYFCSA-N
XLogP3.19
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 131725611
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide
CID 10139308
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 10161505
(2S,4E)-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide
CID 87752356
(2S,4Z)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-(4-pyridin-2-ylbenzoyl)pyrrolidine-2-carboxamide
CID 87753023
(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
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
methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate
CID 140538983

Frequently Asked Questions

What is the IUPAC name of (2S,4E)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4E)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide (CID 87752210) is (2S,4E)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4E)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4E)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide is CO/N=C1\C[C@@H](C(=O)NCCNc2ccccc2)N(C(=O)c2ccc(-c3ccncc3)cc2)C1.
What is the InChIKey of (2S,4E)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is KKECGIOIEZVARE-SWWPGYFCSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-34-30-23-17-24(25(32)29-16-15-28-22-5-3-2-4-6-22)31(18-23)26(33)21-9-7-19(8-10-21)20-11-13-27-14-12-20/h2-14,24,28H,15-18H2,1H3,(H,29,32)/b30-23+/t24-/m0/s1.
What are the key properties of (2S,4E)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide?
(2S,4E)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 87752210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).