(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

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Related Compounds

[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]cyclohexyl]methyl-tert-butylcarbamic acid
CID 67186748
2-methylpropyl 4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]piperidine-1-carboxylate
CID 68985316
2-methylpropyl 3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]azetidine-1-carboxylate
CID 68983682
4-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 67186810
(2S,4S)-1-tert-butyl-N-(2-carbamoyl-5-chloro-1-benzofuran-3-yl)-4-hydroxypyrrolidine-2-carboxamide
CID 68983003
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717
N-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-bromo-1-benzofuran-3-yl]benzamide
CID 177442673
N-[5-bromo-2-(cyclopropanecarbonyl)-1-benzofuran-3-yl]-2-pyrrolidin-1-ylacetamide
CID 1254089
5-bromo-3-methyl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-1-benzofuran-2-carboxamide
CID 16573952
[1-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-1,3-thiazol-2-yl]-2,2-dimethylpropyl]carbamic acid
CID 67187122
N-[5-bromo-2-[(E)-3-phenylprop-2-enoyl]-1-benzofuran-3-yl]-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide
CID 89128190
tert-butyl (2S)-2-[(2-carbamoyl-1-benzofuran-3-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 67185938

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).