[2-[3-bromo-4-(3,3-dimethylbutanoylamino)benzoyl]imino-1,3-thiazol-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride

C23H32BrClN4O4S — CID 68547887

IUPAC[2-[3-bromo-4-(3,3-dimethylbutanoylamino)benzoyl]imino-1,3-thiazol-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride
SMILESCC[C@H](C)[C@H](N)C(=O)OCn1ccs/c1=N\C(=O)c1ccc(NC(=O)CC(C)(C)C)c(Br)c1.Cl
InChIInChI=1S/C23H31BrN4O4S.ClH/c1-6-14(2)19(25)21(31)32-13-28-9-10-33-22(28)27-20(30)15-7-8-17(16(24)11-15)26-18(29)12-23(3,4)5;/h7-11,14,19H,6,12-13,25H2,1-5H3,(H,26,29);1H/b27-22-;/t14-,19-;/m0./s1
InChIKeyCHGIYZHGFBGFPB-GMSHOKFCSA-N
MW575.96 g/mol
LogP4.72
Rot. Bonds8

About [2-[3-bromo-4-(3,3-dimethylbutanoylamino)benzoyl]imino-1,3-thiazol-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride

[2-[3-bromo-4-(3,3-dimethylbutanoylamino)benzoyl]imino-1,3-thiazol-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride (PubChem CID 68547887) has the molecular formula C23H32BrClN4O4S and a molecular weight of 575.96 g/mol. Its IUPAC name is [2-[3-bromo-4-(3,3-dimethylbutanoylamino)benzoyl]imino-1,3-thiazol-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride.

Molecular Properties

Compound Name[2-[3-bromo-4-(3,3-dimethylbutanoylamino)benzoyl]imino-1,3-thiazol-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride
PubChem CID68547887
Molecular FormulaC23H32BrClN4O4S
Molecular Weight575.96 g/mol
Exact Mass574.10
IUPAC Name[2-[3-bromo-4-(3,3-dimethylbutanoylamino)benzoyl]imino-1,3-thiazol-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride
SMILESCC[C@H](C)[C@H](N)C(=O)OCn1ccs/c1=N\C(=O)c1ccc(NC(=O)CC(C)(C)C)c(Br)c1.Cl
InChIInChI=1S/C23H31BrN4O4S.ClH/c1-6-14(2)19(25)21(31)32-13-28-9-10-33-22(28)27-20(30)15-7-8-17(16(24)11-15)26-18(29)12-23(3,4)5;/h7-11,14,19H,6,12-13,25H2,1-5H3,(H,26,29);1H/b27-22-;/t14-,19-;/m0./s1
InChIKeyCHGIYZHGFBGFPB-GMSHOKFCSA-N
XLogP4.72
TPSA115.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.96
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[3-bromo-4-(3,3-dimethylbutanoylamino)benzoyl]imino-1,3-thiazol-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-bromo-4-(3,3-dimethylbutanoylamino)benzoyl]imino-1,3-thiazol-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride?
The IUPAC name of [2-[3-bromo-4-(3,3-dimethylbutanoylamino)benzoyl]imino-1,3-thiazol-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride (CID 68547887) is [2-[3-bromo-4-(3,3-dimethylbutanoylamino)benzoyl]imino-1,3-thiazol-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride.
What is the SMILES notation for [2-[3-bromo-4-(3,3-dimethylbutanoylamino)benzoyl]imino-1,3-thiazol-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride?
The canonical SMILES for [2-[3-bromo-4-(3,3-dimethylbutanoylamino)benzoyl]imino-1,3-thiazol-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride is CC[C@H](C)[C@H](N)C(=O)OCn1ccs/c1=N\C(=O)c1ccc(NC(=O)CC(C)(C)C)c(Br)c1.Cl.
What is the InChIKey of [2-[3-bromo-4-(3,3-dimethylbutanoylamino)benzoyl]imino-1,3-thiazol-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride?
The InChIKey is CHGIYZHGFBGFPB-GMSHOKFCSA-N. The full InChI is InChI=1S/C23H31BrN4O4S.ClH/c1-6-14(2)19(25)21(31)32-13-28-9-10-33-22(28)27-20(30)15-7-8-17(16(24)11-15)26-18(29)12-23(3,4)5;/h7-11,14,19H,6,12-13,25H2,1-5H3,(H,26,29);1H/b27-22-;/t14-,19-;/m0./s1.
What are the key properties of [2-[3-bromo-4-(3,3-dimethylbutanoylamino)benzoyl]imino-1,3-thiazol-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride?
[2-[3-bromo-4-(3,3-dimethylbutanoylamino)benzoyl]imino-1,3-thiazol-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride has a molecular weight of 575.96 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-bromo-4-(3,3-dimethylbutanoylamino)benzoyl]imino-1,3-thiazol-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride is sourced from PubChem (CID 68547887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).