(3S)-1-(4-bromophenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide

C21H22BrN3O3 — CID 34751808

IUPAC(3S)-1-(4-bromophenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESCCCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C21H22BrN3O3/c1-2-11-23-21(28)17-5-3-4-6-18(17)24-20(27)14-12-19(26)25(13-14)16-9-7-15(22)8-10-16/h3-10,14H,2,11-13H2,1H3,(H,23,28)(H,24,27)/t14-/m0/s1
InChIKeyIWVDDGWARDXVDJ-AWEZNQCLSA-N
MW444.33 g/mol
LogP3.58
Rot. Bonds6

About (3S)-1-(4-bromophenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide

(3S)-1-(4-bromophenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 34751808) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID34751808
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name(3S)-1-(4-bromophenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESCCCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C21H22BrN3O3/c1-2-11-23-21(28)17-5-3-4-6-18(17)24-20(27)14-12-19(26)25(13-14)16-9-7-15(22)8-10-16/h3-10,14H,2,11-13H2,1H3,(H,23,28)(H,24,27)/t14-/m0/s1
InChIKeyIWVDDGWARDXVDJ-AWEZNQCLSA-N
XLogP3.58
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetamidophenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 17120257
(3S)-1-(4-ethoxyphenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 34749282
1-(3,4-dimethylphenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 17082457
(3S)-N-[2-(butylcarbamoyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40822792
(3R)-N-[2-(butylcarbamoyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40822791
(3S)-N-[2-(butylcarbamoyl)phenyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9390142
(3R)-N-(2-bromophenyl)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1040479
N-[2-(benzylcarbamoyl)phenyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082104
1-(4-ethoxyphenyl)-5-oxo-N-[2-(2-phenylethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 2955877
(3S)-1-(4-bromophenyl)-N-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1102179
(3R)-N-[2-(cyclopropylcarbamoyl)phenyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26905657
(3R)-1-(4-ethylphenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 40715027

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-bromophenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide (CID 34751808) is (3S)-1-(4-bromophenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-bromophenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-bromophenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide is CCCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1.
What is the InChIKey of (3S)-1-(4-bromophenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is IWVDDGWARDXVDJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-2-11-23-21(28)17-5-3-4-6-18(17)24-20(27)14-12-19(26)25(13-14)16-9-7-15(22)8-10-16/h3-10,14H,2,11-13H2,1H3,(H,23,28)(H,24,27)/t14-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
(3S)-1-(4-bromophenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 444.33 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 34751808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).