(2S)-N-(2-benzamidoethyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide

C21H21Cl2N3O3 — CID 51066683

IUPAC(2S)-N-(2-benzamidoethyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
SMILESO=C(NCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C21H21Cl2N3O3/c22-16-9-8-15(13-17(16)23)21(29)26-12-4-7-18(26)20(28)25-11-10-24-19(27)14-5-2-1-3-6-14/h1-3,5-6,8-9,13,18H,4,7,10-12H2,(H,24,27)(H,25,28)/t18-/m0/s1
InChIKeyZTYBWWCOVVDKRF-SFHVURJKSA-N
MW434.32 g/mol
LogP3.14
Rot. Bonds6

About (2S)-N-(2-benzamidoethyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide

(2S)-N-(2-benzamidoethyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide (PubChem CID 51066683) has the molecular formula C21H21Cl2N3O3 and a molecular weight of 434.32 g/mol. Its IUPAC name is (2S)-N-(2-benzamidoethyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-benzamidoethyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
PubChem CID51066683
Molecular FormulaC21H21Cl2N3O3
Molecular Weight434.32 g/mol
Exact Mass433.10
IUPAC Name(2S)-N-(2-benzamidoethyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
SMILESO=C(NCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C21H21Cl2N3O3/c22-16-9-8-15(13-17(16)23)21(29)26-12-4-7-18(26)20(28)25-11-10-24-19(27)14-5-2-1-3-6-14/h1-3,5-6,8-9,13,18H,4,7,10-12H2,(H,24,27)(H,25,28)/t18-/m0/s1
InChIKeyZTYBWWCOVVDKRF-SFHVURJKSA-N
XLogP3.14
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 53.14
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)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 39984741
3-[[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 119351543
1-(3,4-dichlorobenzoyl)-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119503508
1-acetyl-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 78868255
1-(3,4-dichlorobenzoyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide
CID 119448407
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
(2R)-N-(2-benzamidoethyl)-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
CID 42879455
1-benzoyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503511
(2S)-N-(2-benzamidoethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide
CID 51071464
(2S)-1-(3,4-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 51938354
(2R)-N-(2-benzamidoethyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 24720617
(2S)-1-(3,5-dimethoxybenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 51071507

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-benzamidoethyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(2-benzamidoethyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide (CID 51066683) is (2S)-N-(2-benzamidoethyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-benzamidoethyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-benzamidoethyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide is O=C(NCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of (2S)-N-(2-benzamidoethyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is ZTYBWWCOVVDKRF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3/c22-16-9-8-15(13-17(16)23)21(29)26-12-4-7-18(26)20(28)25-11-10-24-19(27)14-5-2-1-3-6-14/h1-3,5-6,8-9,13,18H,4,7,10-12H2,(H,24,27)(H,25,28)/t18-/m0/s1.
What are the key properties of (2S)-N-(2-benzamidoethyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide?
(2S)-N-(2-benzamidoethyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 434.32 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-benzamidoethyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 51066683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).