(2S)-1-(3-cyclopentylpropanoyl)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide

C29H37N3O5 — CID 162739452

IUPAC(2S)-1-(3-cyclopentylpropanoyl)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CCC2CCCC2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H37N3O5/c1-36-23-14-10-21(11-15-23)27(29(35)30-22-12-16-24(37-2)17-13-22)31-28(34)25-8-5-19-32(25)26(33)18-9-20-6-3-4-7-20/h10-17,20,25,27H,3-9,18-19H2,1-2H3,(H,30,35)(H,31,34)/t25-,27-/m0/s1
InChIKeyKVDRZFMUOQOQGE-BDYUSTAISA-N
MW507.63 g/mol
LogP4.46
Rot. Bonds10

About (2S)-1-(3-cyclopentylpropanoyl)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide

(2S)-1-(3-cyclopentylpropanoyl)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide (PubChem CID 162739452) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is (2S)-1-(3-cyclopentylpropanoyl)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3-cyclopentylpropanoyl)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
PubChem CID162739452
Molecular FormulaC29H37N3O5
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Name(2S)-1-(3-cyclopentylpropanoyl)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CCC2CCCC2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H37N3O5/c1-36-23-14-10-21(11-15-23)27(29(35)30-22-12-16-24(37-2)17-13-22)31-28(34)25-8-5-19-32(25)26(33)18-9-20-6-3-4-7-20/h10-17,20,25,27H,3-9,18-19H2,1-2H3,(H,30,35)(H,31,34)/t25-,27-/m0/s1
InChIKeyKVDRZFMUOQOQGE-BDYUSTAISA-N
XLogP4.46
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.46
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-benzoyl-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 162739482
(2S)-N-(4-methoxyphenyl)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carboxamide
CID 94820189
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
(2R)-N-(4-methoxyphenyl)-1-[3-(2-methylpropoxy)propanoyl]pyrrolidine-2-carboxamide
CID 39475072
3-cyclopentyl-N-(4-methoxyphenyl)propanamide
CID 835546
3-[[1-(3-cyclopentylpropanoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23905596
N-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
CID 55965959
tert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate
CID 55966992
(2S)-2-N-tert-butyl-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468915
1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55965832
(2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 177472107

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-cyclopentylpropanoyl)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3-cyclopentylpropanoyl)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide (CID 162739452) is (2S)-1-(3-cyclopentylpropanoyl)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3-cyclopentylpropanoyl)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3-cyclopentylpropanoyl)-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)CCC2CCCC2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2S)-1-(3-cyclopentylpropanoyl)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide?
The InChIKey is KVDRZFMUOQOQGE-BDYUSTAISA-N. The full InChI is InChI=1S/C29H37N3O5/c1-36-23-14-10-21(11-15-23)27(29(35)30-22-12-16-24(37-2)17-13-22)31-28(34)25-8-5-19-32(25)26(33)18-9-20-6-3-4-7-20/h10-17,20,25,27H,3-9,18-19H2,1-2H3,(H,30,35)(H,31,34)/t25-,27-/m0/s1.
What are the key properties of (2S)-1-(3-cyclopentylpropanoyl)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide?
(2S)-1-(3-cyclopentylpropanoyl)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide has a molecular weight of 507.63 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-cyclopentylpropanoyl)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162739452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).