(3S)-3-amino-1-(3,4-dibromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride

C13H15Br2Cl2N3O — CID 45264532

IUPAC(3S)-3-amino-1-(3,4-dibromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc(Br)c(Br)c1
InChIInChI=1S/C13H13Br2N3O.2ClH/c14-10-2-1-8(3-11(10)15)4-13(19)12(16)5-9-6-17-7-18-9;;/h1-3,6-7,12H,4-5,16H2,(H,17,18);2*1H/t12-;;/m0../s1
InChIKeyJUJRRJCCROPYBT-LTCKWSDVSA-N
MW460.00 g/mol
LogP3.46
Rot. Bonds5

About (3S)-3-amino-1-(3,4-dibromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride

(3S)-3-amino-1-(3,4-dibromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride (PubChem CID 45264532) has the molecular formula C13H15Br2Cl2N3O and a molecular weight of 460.00 g/mol. Its IUPAC name is (3S)-3-amino-1-(3,4-dibromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-1-(3,4-dibromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
PubChem CID45264532
Molecular FormulaC13H15Br2Cl2N3O
Molecular Weight460.00 g/mol
Exact Mass456.90
IUPAC Name(3S)-3-amino-1-(3,4-dibromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc(Br)c(Br)c1
InChIInChI=1S/C13H13Br2N3O.2ClH/c14-10-2-1-8(3-11(10)15)4-13(19)12(16)5-9-6-17-7-18-9;;/h1-3,6-7,12H,4-5,16H2,(H,17,18);2*1H/t12-;;/m0../s1
InChIKeyJUJRRJCCROPYBT-LTCKWSDVSA-N
XLogP3.46
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-(3,4-dibromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
The IUPAC name of (3S)-3-amino-1-(3,4-dibromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride (CID 45264532) is (3S)-3-amino-1-(3,4-dibromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride.
What is the SMILES notation for (3S)-3-amino-1-(3,4-dibromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
The canonical SMILES for (3S)-3-amino-1-(3,4-dibromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride is Cl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc(Br)c(Br)c1.
What is the InChIKey of (3S)-3-amino-1-(3,4-dibromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
The InChIKey is JUJRRJCCROPYBT-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H13Br2N3O.2ClH/c14-10-2-1-8(3-11(10)15)4-13(19)12(16)5-9-6-17-7-18-9;;/h1-3,6-7,12H,4-5,16H2,(H,17,18);2*1H/t12-;;/m0../s1.
What are the key properties of (3S)-3-amino-1-(3,4-dibromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
(3S)-3-amino-1-(3,4-dibromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride has a molecular weight of 460.00 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-(3,4-dibromophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride is sourced from PubChem (CID 45264532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).