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

C12H15BrN4O3 — CID 10783554

IUPAC(2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-3-ium-5-yl]propanoate
SMILESC[C@]1(C[C@@H](NC(=O)c2cc(Br)c[nH]2)C(=O)[O-])C[NH+]=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+/m1/s1
InChIKeyFVXSWNCEYOEDFV-SKDRFNHKSA-N
MW343.18 g/mol
LogP-2.51
Rot. Bonds5

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

(2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-3-ium-5-yl]propanoate (PubChem CID 10783554) has the molecular formula C12H15BrN4O3 and a molecular weight of 343.18 g/mol. Its IUPAC name is (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-3-ium-5-yl]propanoate.

Molecular Properties

Compound Name(2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-3-ium-5-yl]propanoate
PubChem CID10783554
Molecular FormulaC12H15BrN4O3
Molecular Weight343.18 g/mol
Exact Mass342.03
IUPAC Name(2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-3-ium-5-yl]propanoate
SMILESC[C@]1(C[C@@H](NC(=O)c2cc(Br)c[nH]2)C(=O)[O-])C[NH+]=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+/m1/s1
InChIKeyFVXSWNCEYOEDFV-SKDRFNHKSA-N
XLogP-2.51
TPSA111.02 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 ≤ 5-2.51
H-Bond Donors ≤ 54
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)-5-methyl-1,4-dihydroimidazol-3-ium-5-yl]propanoate?
The IUPAC name of (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-3-ium-5-yl]propanoate (CID 10783554) is (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-3-ium-5-yl]propanoate.
What is the SMILES notation for (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-3-ium-5-yl]propanoate?
The canonical SMILES for (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-3-ium-5-yl]propanoate is C[C@]1(C[C@@H](NC(=O)c2cc(Br)c[nH]2)C(=O)[O-])C[NH+]=CN1.
What is the InChIKey of (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-3-ium-5-yl]propanoate?
The InChIKey is FVXSWNCEYOEDFV-SKDRFNHKSA-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+/m1/s1.
What are the key properties of (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-3-ium-5-yl]propanoate?
(2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(5S)-5-methyl-1,4-dihydroimidazol-3-ium-5-yl]propanoate has a molecular weight of 343.18 g/mol, XLogP of -2.51, 5 rotatable bonds, 4 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)-5-methyl-1,4-dihydroimidazol-3-ium-5-yl]propanoate is sourced from PubChem (CID 10783554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).