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

C13H17BrN4O3 — CID 10043855

IUPAC(2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-1,5-dimethyl-4H-imidazol-5-yl]propanoic acid
SMILESCN1C=NC[C@]1(C)C[C@@H](NC(=O)c1cc(Br)c[nH]1)C(=O)O
InChIInChI=1S/C13H17BrN4O3/c1-13(6-15-7-18(13)2)4-10(12(20)21)17-11(19)9-3-8(14)5-16-9/h3,5,7,10,16H,4,6H2,1-2H3,(H,17,19)(H,20,21)/t10-,13+/m1/s1
InChIKeyANULMRIBANGUFA-MFKMUULPSA-N
MW357.21 g/mol
LogP1.08
Rot. Bonds5

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

(2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-1,5-dimethyl-4H-imidazol-5-yl]propanoic acid (PubChem CID 10043855) has the molecular formula C13H17BrN4O3 and a molecular weight of 357.21 g/mol. Its IUPAC name is (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-1,5-dimethyl-4H-imidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-1,5-dimethyl-4H-imidazol-5-yl]propanoic acid
PubChem CID10043855
Molecular FormulaC13H17BrN4O3
Molecular Weight357.21 g/mol
Exact Mass356.05
IUPAC Name(2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-1,5-dimethyl-4H-imidazol-5-yl]propanoic acid
SMILESCN1C=NC[C@]1(C)C[C@@H](NC(=O)c1cc(Br)c[nH]1)C(=O)O
InChIInChI=1S/C13H17BrN4O3/c1-13(6-15-7-18(13)2)4-10(12(20)21)17-11(19)9-3-8(14)5-16-9/h3,5,7,10,16H,4,6H2,1-2H3,(H,17,19)(H,20,21)/t10-,13+/m1/s1
InChIKeyANULMRIBANGUFA-MFKMUULPSA-N
XLogP1.08
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-1,5-dimethyl-4H-imidazol-5-yl]propanoic acid?
The IUPAC name of (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-1,5-dimethyl-4H-imidazol-5-yl]propanoic acid (CID 10043855) is (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-1,5-dimethyl-4H-imidazol-5-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-1,5-dimethyl-4H-imidazol-5-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-1,5-dimethyl-4H-imidazol-5-yl]propanoic acid is CN1C=NC[C@]1(C)C[C@@H](NC(=O)c1cc(Br)c[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-1,5-dimethyl-4H-imidazol-5-yl]propanoic acid?
The InChIKey is ANULMRIBANGUFA-MFKMUULPSA-N. The full InChI is InChI=1S/C13H17BrN4O3/c1-13(6-15-7-18(13)2)4-10(12(20)21)17-11(19)9-3-8(14)5-16-9/h3,5,7,10,16H,4,6H2,1-2H3,(H,17,19)(H,20,21)/t10-,13+/m1/s1.
What are the key properties of (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-1,5-dimethyl-4H-imidazol-5-yl]propanoic acid?
(2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-1,5-dimethyl-4H-imidazol-5-yl]propanoic acid has a molecular weight of 357.21 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-1,5-dimethyl-4H-imidazol-5-yl]propanoic acid is sourced from PubChem (CID 10043855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).