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

C29H31N3O6 — CID 162739427

IUPAC(2S)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)COc2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H31N3O6/c1-36-22-14-10-20(11-15-22)27(29(35)30-21-12-16-23(37-2)17-13-21)31-28(34)25-9-6-18-32(25)26(33)19-38-24-7-4-3-5-8-24/h3-5,7-8,10-17,25,27H,6,9,18-19H2,1-2H3,(H,30,35)(H,31,34)/t25-,27-/m0/s1
InChIKeyHUDCYLFEQZOWAW-BDYUSTAISA-N
MW517.58 g/mol
LogP3.57
Rot. Bonds10

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

(2S)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide (PubChem CID 162739427) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide
PubChem CID162739427
Molecular FormulaC29H31N3O6
Molecular Weight517.58 g/mol
Exact Mass517.22
IUPAC Name(2S)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)COc2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H31N3O6/c1-36-22-14-10-20(11-15-22)27(29(35)30-21-12-16-23(37-2)17-13-21)31-28(34)25-9-6-18-32(25)26(33)19-38-24-7-4-3-5-8-24/h3-5,7-8,10-17,25,27H,6,9,18-19H2,1-2H3,(H,30,35)(H,31,34)/t25-,27-/m0/s1
InChIKeyHUDCYLFEQZOWAW-BDYUSTAISA-N
XLogP3.57
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-benzoyl-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 162739482
(2S)-1-(3-cyclopentylpropanoyl)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 162739452
(2S)-1-(2-phenoxyacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 90824752
2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone
CID 67771461
N-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
CID 55965959
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
1-[2-(4-methoxyphenoxy)acetyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134033114
N-cyclopropyl-1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-2-carboxamide
CID 86924418
(2S)-N-(4-methoxyphenyl)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carboxamide
CID 94820189
(2R)-1-[2-(3-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 39165023
(2S)-1-[(3S)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)pentanoyl]-N-phenylpyrrolidine-2-carboxamide
CID 142815758
(2R)-N-(4-methoxyphenyl)-1-[3-(2-methylpropoxy)propanoyl]pyrrolidine-2-carboxamide
CID 39475072

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide (CID 162739427) is (2S)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide is COc1ccc(NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)COc2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2S)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide?
The InChIKey is HUDCYLFEQZOWAW-BDYUSTAISA-N. The full InChI is InChI=1S/C29H31N3O6/c1-36-22-14-10-20(11-15-22)27(29(35)30-21-12-16-23(37-2)17-13-21)31-28(34)25-9-6-18-32(25)26(33)19-38-24-7-4-3-5-8-24/h3-5,7-8,10-17,25,27H,6,9,18-19H2,1-2H3,(H,30,35)(H,31,34)/t25-,27-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide has a molecular weight of 517.58 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 162739427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).