(2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide

C21H22ClN3O3 — CID 39984741

IUPAC(2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCNC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O3/c22-17-10-8-15(9-11-17)19(26)23-12-13-24-20(27)18-7-4-14-25(18)21(28)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeySTUFQKJSZYHHDH-SFHVURJKSA-N
MW399.88 g/mol
LogP2.49
Rot. Bonds6

About (2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide

(2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide (PubChem CID 39984741) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is (2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
PubChem CID39984741
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name(2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCNC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O3/c22-17-10-8-15(9-11-17)19(26)23-12-13-24-20(27)18-7-4-14-25(18)21(28)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeySTUFQKJSZYHHDH-SFHVURJKSA-N
XLogP2.49
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2-benzamidoethyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 51066683
1-benzoyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503511
(2R)-N-(2-benzamidoethyl)-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
CID 42879455
(2R)-N-butyl-1-[4-[(4-chlorobenzoyl)amino]benzoyl]pyrrolidine-2-carboxamide
CID 92729977
(2S)-N-(2-benzamidoethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide
CID 51071464
(2S)-1-(4-benzamidobenzoyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 92729848
(2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide
CID 92729968
(2R)-N-(2-benzamidoethyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 24720617
(2S)-1-(4-chlorobenzoyl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
CID 92664892
N-(3-aminobutyl)-1-benzoylpyrrolidine-2-carboxamide
CID 119498752
(2S)-N-(3-benzamidopropyl)-1-(3-chloropropanoyl)pyrrolidine-2-carboxamide
CID 51071313
1-benzoyl-N-(3-hydroxypropyl)piperidine-2-carboxamide
CID 110887535

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide (CID 39984741) is (2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide is O=C(NCCNC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is STUFQKJSZYHHDH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c22-17-10-8-15(9-11-17)19(26)23-12-13-24-20(27)18-7-4-14-25(18)21(28)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,23,26)(H,24,27)/t18-/m0/s1.
What are the key properties of (2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide?
(2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 39984741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).