(2S)-1-benzoyl-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide

C28H29N3O5 — CID 162739482

IUPAC(2S)-1-benzoyl-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H29N3O5/c1-35-22-14-10-19(11-15-22)25(27(33)29-21-12-16-23(36-2)17-13-21)30-26(32)24-9-6-18-31(24)28(34)20-7-4-3-5-8-20/h3-5,7-8,10-17,24-25H,6,9,18H2,1-2H3,(H,29,33)(H,30,32)/t24-,25-/m0/s1
InChIKeySSVDVXOENCADSS-DQEYMECFSA-N
MW487.56 g/mol
LogP3.80
Rot. Bonds8

About (2S)-1-benzoyl-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide

(2S)-1-benzoyl-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide (PubChem CID 162739482) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is (2S)-1-benzoyl-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-benzoyl-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
PubChem CID162739482
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name(2S)-1-benzoyl-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H29N3O5/c1-35-22-14-10-19(11-15-22)25(27(33)29-21-12-16-23(36-2)17-13-21)30-26(32)24-9-6-18-31(24)28(34)20-7-4-3-5-8-20/h3-5,7-8,10-17,24-25H,6,9,18H2,1-2H3,(H,29,33)(H,30,32)/t24-,25-/m0/s1
InChIKeySSVDVXOENCADSS-DQEYMECFSA-N
XLogP3.80
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide
CID 162739427
(2S)-1-(3-cyclopentylpropanoyl)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 162739452
(2S)-1-[4-(dimethoxymethyl)benzoyl]-N-[(1S)-2-hydrazinyl-2-oxo-1-phenylethyl]pyrrolidine-2-carboxamide
CID 100951099
(2S)-1-(3-methoxybenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 28828175
(2R)-1-(3-methoxybenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 28828173
(2S)-1-benzoyl-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide
CID 92668241
1-(3-acetamidobenzoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55966477
2-[[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid
CID 175695357
(2S)-1-benzoyl-N-methoxypyrrolidine-2-carboxamide
CID 11345650
(2S)-1-benzoyl-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 92668243
1-[4-[(4-methoxybenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50829987
(2R)-N-[(1S)-1-(4-chlorophenyl)-2-hydrazinyl-2-oxoethyl]-1-[4-(dimethoxymethyl)benzoyl]pyrrolidine-2-carboxamide
CID 102454242

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzoyl-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-benzoyl-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide (CID 162739482) is (2S)-1-benzoyl-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-benzoyl-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-benzoyl-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide is COc1ccc(NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2S)-1-benzoyl-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide?
The InChIKey is SSVDVXOENCADSS-DQEYMECFSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-35-22-14-10-19(11-15-22)25(27(33)29-21-12-16-23(36-2)17-13-21)30-26(32)24-9-6-18-31(24)28(34)20-7-4-3-5-8-20/h3-5,7-8,10-17,24-25H,6,9,18H2,1-2H3,(H,29,33)(H,30,32)/t24-,25-/m0/s1.
What are the key properties of (2S)-1-benzoyl-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide?
(2S)-1-benzoyl-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide has a molecular weight of 487.56 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)-1-benzoyl-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162739482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).