(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

C27H34N4O5 — CID 51049676

IUPAC(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCCOc1cc(OCC)cc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCc2ccncc2)c1
InChIInChI=1S/C27H34N4O5/c1-3-35-21-15-20(16-22(17-21)36-4-2)26(33)31-14-6-8-24(31)27(34)30-13-5-7-23(30)25(32)29-18-19-9-11-28-12-10-19/h9-12,15-17,23-24H,3-8,13-14,18H2,1-2H3,(H,29,32)/t23-,24-/m0/s1
InChIKeyFQGPPRDOBMLGFV-ZEQRLZLVSA-N
MW494.59 g/mol
LogP2.79
Rot. Bonds9

About (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 51049676) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID51049676
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCCOc1cc(OCC)cc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCc2ccncc2)c1
InChIInChI=1S/C27H34N4O5/c1-3-35-21-15-20(16-22(17-21)36-4-2)26(33)31-14-6-8-24(31)27(34)30-13-5-7-23(30)25(32)29-18-19-9-11-28-12-10-19/h9-12,15-17,23-24H,3-8,13-14,18H2,1-2H3,(H,29,32)/t23-,24-/m0/s1
InChIKeyFQGPPRDOBMLGFV-ZEQRLZLVSA-N
XLogP2.79
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 50944085
(2S)-N-benzyl-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 50985913
(2S)-N-(pyridin-4-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53300888
(2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50985907
(2R)-N-benzyl-1-[(2R)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049765
1-(3,5-dichlorobenzoyl)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 55637087
(2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 125148741
(2S)-1-(3-ethoxybenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 94604846
1-(3,5-dichlorobenzoyl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 55912514
(2R)-N-cyclopropyl-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxamide
CID 94061711
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
(2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50985870

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (CID 51049676) is (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is CCOc1cc(OCC)cc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCc2ccncc2)c1.
What is the InChIKey of (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is FQGPPRDOBMLGFV-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-3-35-21-15-20(16-22(17-21)36-4-2)26(33)31-14-6-8-24(31)27(34)30-13-5-7-23(30)25(32)29-18-19-9-11-28-12-10-19/h9-12,15-17,23-24H,3-8,13-14,18H2,1-2H3,(H,29,32)/t23-,24-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 494.59 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 51049676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).