1-(2-amino-3-methylbutanoyl)-N-[4-(4-bromophenyl)phenyl]pyrrolidine-2-carboxamide

C22H26BrN3O2 — CID 141292314

IUPAC1-(2-amino-3-methylbutanoyl)-N-[4-(4-bromophenyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)C(N)C(=O)N1CCCC1C(=O)Nc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H26BrN3O2/c1-14(2)20(24)22(28)26-13-3-4-19(26)21(27)25-18-11-7-16(8-12-18)15-5-9-17(23)10-6-15/h5-12,14,19-20H,3-4,13,24H2,1-2H3,(H,25,27)
InChIKeyQYMGTUWUXSJCJX-UHFFFAOYSA-N
MW444.37 g/mol
LogP4.03
Rot. Bonds5

About 1-(2-amino-3-methylbutanoyl)-N-[4-(4-bromophenyl)phenyl]pyrrolidine-2-carboxamide

1-(2-amino-3-methylbutanoyl)-N-[4-(4-bromophenyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 141292314) has the molecular formula C22H26BrN3O2 and a molecular weight of 444.37 g/mol. Its IUPAC name is 1-(2-amino-3-methylbutanoyl)-N-[4-(4-bromophenyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-3-methylbutanoyl)-N-[4-(4-bromophenyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID141292314
Molecular FormulaC22H26BrN3O2
Molecular Weight444.37 g/mol
Exact Mass443.12
IUPAC Name1-(2-amino-3-methylbutanoyl)-N-[4-(4-bromophenyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)C(N)C(=O)N1CCCC1C(=O)Nc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H26BrN3O2/c1-14(2)20(24)22(28)26-13-3-4-19(26)21(27)25-18-11-7-16(8-12-18)15-5-9-17(23)10-6-15/h5-12,14,19-20H,3-4,13,24H2,1-2H3,(H,25,27)
InChIKeyQYMGTUWUXSJCJX-UHFFFAOYSA-N
XLogP4.03
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620562
(2S)-1-[(2S)-2-aminopropanoyl]-N-phenylpyrrolidine-2-carboxamide
CID 22809937
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-quinolin-6-ylpyrrolidine-2-carboxamide
CID 44818087
(2S)-N-(4-chlorophenyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 110286200
(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 11902921
(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
CID 70896312
methyl N-[1-[2-[[4-[4-(methylamino)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 144739313
1-[(2S)-2-amino-3-methylbutanoyl]-N-cyclopropylpyrrolidine-2-carboxamide
CID 61163718
1-[(2S)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[4-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
CID 118691640
1-[(2R)-2-amino-3-methylbutanoyl]-N-methylpiperidine-2-carboxamide
CID 79013406
1-(4-bromobenzoyl)-N-(4-iodophenyl)pyrrolidine-2-carboxamide
CID 60612291
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 15515688

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-methylbutanoyl)-N-[4-(4-bromophenyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-3-methylbutanoyl)-N-[4-(4-bromophenyl)phenyl]pyrrolidine-2-carboxamide (CID 141292314) is 1-(2-amino-3-methylbutanoyl)-N-[4-(4-bromophenyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-3-methylbutanoyl)-N-[4-(4-bromophenyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-3-methylbutanoyl)-N-[4-(4-bromophenyl)phenyl]pyrrolidine-2-carboxamide is CC(C)C(N)C(=O)N1CCCC1C(=O)Nc1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(2-amino-3-methylbutanoyl)-N-[4-(4-bromophenyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is QYMGTUWUXSJCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O2/c1-14(2)20(24)22(28)26-13-3-4-19(26)21(27)25-18-11-7-16(8-12-18)15-5-9-17(23)10-6-15/h5-12,14,19-20H,3-4,13,24H2,1-2H3,(H,25,27).
What are the key properties of 1-(2-amino-3-methylbutanoyl)-N-[4-(4-bromophenyl)phenyl]pyrrolidine-2-carboxamide?
1-(2-amino-3-methylbutanoyl)-N-[4-(4-bromophenyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 444.37 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-methylbutanoyl)-N-[4-(4-bromophenyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 141292314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).