(5S)-5-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

C17H18BrN3O5 — CID 141244185

IUPAC(5S)-5-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCC1(C)CC[C@@H](C(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)N1C(=O)O
InChIInChI=1S/C17H18BrN3O5/c1-17(2)6-5-10(21(17)16(24)25)15(23)20-12-9-7-8(18)3-4-11(9)26-13(12)14(19)22/h3-4,7,10H,5-6H2,1-2H3,(H2,19,22)(H,20,23)(H,24,25)/t10-/m0/s1
InChIKeyAJENLLUQEJBMNC-JTQLQIEISA-N
MW424.25 g/mol
LogP3.15
Rot. Bonds3

About (5S)-5-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

(5S)-5-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (PubChem CID 141244185) has the molecular formula C17H18BrN3O5 and a molecular weight of 424.25 g/mol. Its IUPAC name is (5S)-5-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
PubChem CID141244185
Molecular FormulaC17H18BrN3O5
Molecular Weight424.25 g/mol
Exact Mass423.04
IUPAC Name(5S)-5-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCC1(C)CC[C@@H](C(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)N1C(=O)O
InChIInChI=1S/C17H18BrN3O5/c1-17(2)6-5-10(21(17)16(24)25)15(23)20-12-9-7-8(18)3-4-11(9)26-13(12)14(19)22/h3-4,7,10H,5-6H2,1-2H3,(H2,19,22)(H,20,23)(H,24,25)/t10-/m0/s1
InChIKeyAJENLLUQEJBMNC-JTQLQIEISA-N
XLogP3.15
TPSA125.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (5S)-5-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-2,2-dimethylpyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The IUPAC name of (5S)-5-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (CID 141244185) is (5S)-5-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (5S)-5-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (5S)-5-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is CC1(C)CC[C@@H](C(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)N1C(=O)O.
What is the InChIKey of (5S)-5-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The InChIKey is AJENLLUQEJBMNC-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18BrN3O5/c1-17(2)6-5-10(21(17)16(24)25)15(23)20-12-9-7-8(18)3-4-11(9)26-13(12)14(19)22/h3-4,7,10H,5-6H2,1-2H3,(H2,19,22)(H,20,23)(H,24,25)/t10-/m0/s1.
What are the key properties of (5S)-5-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
(5S)-5-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-2,2-dimethylpyrrolidine-1-carboxylic acid has a molecular weight of 424.25 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 141244185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).