N-[(2R)-4-amino-1,4-dioxo-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-2-yl]-2-chlorobenzamide

C19H20ClN3O3S — CID 124882391

IUPACN-[(2R)-4-amino-1,4-dioxo-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-2-yl]-2-chlorobenzamide
SMILESNC(=O)C[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C19H20ClN3O3S/c20-13-6-2-1-5-12(13)18(25)22-14(11-17(21)24)19(26)23-9-3-7-15(23)16-8-4-10-27-16/h1-2,4-6,8,10,14-15H,3,7,9,11H2,(H2,21,24)(H,22,25)/t14-,15+/m1/s1
InChIKeyFLAHSDZWGBYGQQ-CABCVRRESA-N
MW405.91 g/mol
LogP2.74
Rot. Bonds6

About N-[(2R)-4-amino-1,4-dioxo-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-2-yl]-2-chlorobenzamide

N-[(2R)-4-amino-1,4-dioxo-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-2-yl]-2-chlorobenzamide (PubChem CID 124882391) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is N-[(2R)-4-amino-1,4-dioxo-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(2R)-4-amino-1,4-dioxo-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-2-yl]-2-chlorobenzamide
PubChem CID124882391
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC NameN-[(2R)-4-amino-1,4-dioxo-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-2-yl]-2-chlorobenzamide
SMILESNC(=O)C[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C19H20ClN3O3S/c20-13-6-2-1-5-12(13)18(25)22-14(11-17(21)24)19(26)23-9-3-7-15(23)16-8-4-10-27-16/h1-2,4-6,8,10,14-15H,3,7,9,11H2,(H2,21,24)(H,22,25)/t14-,15+/m1/s1
InChIKeyFLAHSDZWGBYGQQ-CABCVRRESA-N
XLogP2.74
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51199463
2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 60953082
(2R)-4-amino-2-[(2-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 2302928
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-(2-chlorophenoxy)acetate
CID 55371401
2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120984461
5-bromo-N-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]thiophene-2-carboxamide
CID 55822134
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
(2-amino-3-methylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 61115821
(5-bromo-2-chlorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 43004671
(3S)-3-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]piperidine-1-carboxamide
CID 94184145
(2-chlorofuran-3-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 106686175
(2R)-2-amino-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid
CID 61142277

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-amino-1,4-dioxo-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[(2R)-4-amino-1,4-dioxo-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-2-yl]-2-chlorobenzamide (CID 124882391) is N-[(2R)-4-amino-1,4-dioxo-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[(2R)-4-amino-1,4-dioxo-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[(2R)-4-amino-1,4-dioxo-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-2-yl]-2-chlorobenzamide is NC(=O)C[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCC[C@H]1c1cccs1.
What is the InChIKey of N-[(2R)-4-amino-1,4-dioxo-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-2-yl]-2-chlorobenzamide?
The InChIKey is FLAHSDZWGBYGQQ-CABCVRRESA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c20-13-6-2-1-5-12(13)18(25)22-14(11-17(21)24)19(26)23-9-3-7-15(23)16-8-4-10-27-16/h1-2,4-6,8,10,14-15H,3,7,9,11H2,(H2,21,24)(H,22,25)/t14-,15+/m1/s1.
What are the key properties of N-[(2R)-4-amino-1,4-dioxo-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-2-yl]-2-chlorobenzamide?
N-[(2R)-4-amino-1,4-dioxo-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-2-yl]-2-chlorobenzamide has a molecular weight of 405.91 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-amino-1,4-dioxo-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 124882391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).