(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-5-yl]propanoic acid

C12H15BrN4O3 — CID 10569362

IUPAC(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-5-yl]propanoic acid
SMILESC[C@]1(C[C@H](NC(=O)c2cc(Br)c[nH]2)C(=O)O)CN=CN1
InChIInChI=1S/C12H15BrN4O3/c1-12(5-14-6-16-12)3-9(11(19)20)17-10(18)8-2-7(13)4-15-8/h2,4,6,9,15H,3,5H2,1H3,(H,14,16)(H,17,18)(H,19,20)/t9-,12-/m0/s1
InChIKeyFVXSWNCEYOEDFV-CABZTGNLSA-N
MW343.18 g/mol
LogP0.74
Rot. Bonds5

About (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-5-yl]propanoic acid

(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-5-yl]propanoic acid (PubChem CID 10569362) has the molecular formula C12H15BrN4O3 and a molecular weight of 343.18 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-5-yl]propanoic acid
PubChem CID10569362
Molecular FormulaC12H15BrN4O3
Molecular Weight343.18 g/mol
Exact Mass342.03
IUPAC Name(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-5-yl]propanoic acid
SMILESC[C@]1(C[C@H](NC(=O)c2cc(Br)c[nH]2)C(=O)O)CN=CN1
InChIInChI=1S/C12H15BrN4O3/c1-12(5-14-6-16-12)3-9(11(19)20)17-10(18)8-2-7(13)4-15-8/h2,4,6,9,15H,3,5H2,1H3,(H,14,16)(H,17,18)(H,19,20)/t9-,12-/m0/s1
InChIKeyFVXSWNCEYOEDFV-CABZTGNLSA-N
XLogP0.74
TPSA106.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-5-yl]propanoic 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 (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-5-yl]propanoic acid (CID 10569362) is (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-5-yl]propanoic acid is C[C@]1(C[C@H](NC(=O)c2cc(Br)c[nH]2)C(=O)O)CN=CN1.
What is the InChIKey of (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-5-yl]propanoic acid?
The InChIKey is FVXSWNCEYOEDFV-CABZTGNLSA-N. The full InChI is InChI=1S/C12H15BrN4O3/c1-12(5-14-6-16-12)3-9(11(19)20)17-10(18)8-2-7(13)4-15-8/h2,4,6,9,15H,3,5H2,1H3,(H,14,16)(H,17,18)(H,19,20)/t9-,12-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-5-yl]propanoic acid?
(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-5-yl]propanoic acid has a molecular weight of 343.18 g/mol, XLogP of 0.74, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-5-yl]propanoic acid is sourced from PubChem (CID 10569362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).