(2S,4S)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-4-methylpyrrolidine-1-carboxylic acid

C12H14BrN3O4S — CID 71147195

IUPAC(2S,4S)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-4-methylpyrrolidine-1-carboxylic acid
SMILESC[C@H]1C[C@@H](C(=O)Nc2cc(Br)sc2C(N)=O)N(C(=O)O)C1
InChIInChI=1S/C12H14BrN3O4S/c1-5-2-7(16(4-5)12(19)20)11(18)15-6-3-8(13)21-9(6)10(14)17/h3,5,7H,2,4H2,1H3,(H2,14,17)(H,15,18)(H,19,20)/t5-,7-/m0/s1
InChIKeyUCINLQBOULVPOD-FSPLSTOPSA-N
MW376.23 g/mol
LogP1.94
Rot. Bonds3

About (2S,4S)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-4-methylpyrrolidine-1-carboxylic acid

(2S,4S)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-4-methylpyrrolidine-1-carboxylic acid (PubChem CID 71147195) has the molecular formula C12H14BrN3O4S and a molecular weight of 376.23 g/mol. Its IUPAC name is (2S,4S)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-4-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-4-methylpyrrolidine-1-carboxylic acid
PubChem CID71147195
Molecular FormulaC12H14BrN3O4S
Molecular Weight376.23 g/mol
Exact Mass374.99
IUPAC Name(2S,4S)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-4-methylpyrrolidine-1-carboxylic acid
SMILESC[C@H]1C[C@@H](C(=O)Nc2cc(Br)sc2C(N)=O)N(C(=O)O)C1
InChIInChI=1S/C12H14BrN3O4S/c1-5-2-7(16(4-5)12(19)20)11(18)15-6-3-8(13)21-9(6)10(14)17/h3,5,7H,2,4H2,1H3,(H2,14,17)(H,15,18)(H,19,20)/t5-,7-/m0/s1
InChIKeyUCINLQBOULVPOD-FSPLSTOPSA-N
XLogP1.94
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,5R)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 71147098
N-(5-bromo-2-carbamoylthiophen-3-yl)-1-azabicyclo[2.2.2]octane-2-carboxamide
CID 71147377
[1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamic acid
CID 146371622
3-acetamido-5-bromothiophene-2-carboxylic acid
CID 82364950
(2S,4R)-2-[(3-bromo-2,4-difluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 126643137
4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 21156500
(2S,4R)-2-[(3-bromo-4-fluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 126622890
(2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 155072039
tert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate
CID 142482231
(2R,4R)-2-[[4-(5-bromo-2-oxo-1-pyridinyl)-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid
CID 68805865
(2S)-N-(3-bromophenyl)-1,4-dimethylpyrrolidine-2-carboxamide
CID 175623631
1-(1-carbamimidoylpyridin-1-ium-4-carbonyl)-4-methyl-N-phenylpyrrolidine-2-carboxamide
CID 140786944

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-4-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-4-methylpyrrolidine-1-carboxylic acid (CID 71147195) is (2S,4S)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-4-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-4-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-4-methylpyrrolidine-1-carboxylic acid is C[C@H]1C[C@@H](C(=O)Nc2cc(Br)sc2C(N)=O)N(C(=O)O)C1.
What is the InChIKey of (2S,4S)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-4-methylpyrrolidine-1-carboxylic acid?
The InChIKey is UCINLQBOULVPOD-FSPLSTOPSA-N. The full InChI is InChI=1S/C12H14BrN3O4S/c1-5-2-7(16(4-5)12(19)20)11(18)15-6-3-8(13)21-9(6)10(14)17/h3,5,7H,2,4H2,1H3,(H2,14,17)(H,15,18)(H,19,20)/t5-,7-/m0/s1.
What are the key properties of (2S,4S)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-4-methylpyrrolidine-1-carboxylic acid?
(2S,4S)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-4-methylpyrrolidine-1-carboxylic acid has a molecular weight of 376.23 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[(5-bromo-2-carbamoylthiophen-3-yl)carbamoyl]-4-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 71147195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).