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

C13H17BrN4O3 — CID 10760761

IUPAC(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(4S)-3,4-dimethyl-1,5-dihydroimidazol-3-ium-4-yl]propanoate
SMILESC[N+]1=CNC[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/h3,5,7,10H,4,6H2,1-2H3,(H3,16,17,19,20,21)/t10-,13-/m0/s1
InChIKeySUQOMBNELBOXBZ-GWCFXTLKSA-N
MW357.21 g/mol
LogP-0.95
Rot. Bonds5

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

(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(4S)-3,4-dimethyl-1,5-dihydroimidazol-3-ium-4-yl]propanoate (PubChem CID 10760761) has the molecular formula C13H17BrN4O3 and a molecular weight of 357.21 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(4S)-3,4-dimethyl-1,5-dihydroimidazol-3-ium-4-yl]propanoate.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(4S)-3,4-dimethyl-1,5-dihydroimidazol-3-ium-4-yl]propanoate
PubChem CID10760761
Molecular FormulaC13H17BrN4O3
Molecular Weight357.21 g/mol
Exact Mass356.05
IUPAC Name(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(4S)-3,4-dimethyl-1,5-dihydroimidazol-3-ium-4-yl]propanoate
SMILESC[N+]1=CNC[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/h3,5,7,10H,4,6H2,1-2H3,(H3,16,17,19,20,21)/t10-,13-/m0/s1
InChIKeySUQOMBNELBOXBZ-GWCFXTLKSA-N
XLogP-0.95
TPSA100.06 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 ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(4S)-3,4-dimethyl-1,5-dihydroimidazol-3-ium-4-yl]propanoate?
The IUPAC name of (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(4S)-3,4-dimethyl-1,5-dihydroimidazol-3-ium-4-yl]propanoate (CID 10760761) is (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(4S)-3,4-dimethyl-1,5-dihydroimidazol-3-ium-4-yl]propanoate.
What is the SMILES notation for (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(4S)-3,4-dimethyl-1,5-dihydroimidazol-3-ium-4-yl]propanoate?
The canonical SMILES for (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(4S)-3,4-dimethyl-1,5-dihydroimidazol-3-ium-4-yl]propanoate is C[N+]1=CNC[C@]1(C)C[C@H](NC(=O)c1cc(Br)c[nH]1)C(=O)[O-].
What is the InChIKey of (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(4S)-3,4-dimethyl-1,5-dihydroimidazol-3-ium-4-yl]propanoate?
The InChIKey is SUQOMBNELBOXBZ-GWCFXTLKSA-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/h3,5,7,10H,4,6H2,1-2H3,(H3,16,17,19,20,21)/t10-,13-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(4S)-3,4-dimethyl-1,5-dihydroimidazol-3-ium-4-yl]propanoate?
(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(4S)-3,4-dimethyl-1,5-dihydroimidazol-3-ium-4-yl]propanoate has a molecular weight of 357.21 g/mol, XLogP of -0.95, 5 rotatable bonds, 3 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-[(4S)-3,4-dimethyl-1,5-dihydroimidazol-3-ium-4-yl]propanoate is sourced from PubChem (CID 10760761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).