4-bromo-N-[(2S,4S)-1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide

C22H27BrN2O4 — CID 59064549

IUPAC4-bromo-N-[(2S,4S)-1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Br)cc1)[C@H](CO)C[C@H](CCCc1ccccc1)C(=O)NO
InChIInChI=1S/C22H27BrN2O4/c1-25(22(28)17-10-12-19(23)13-11-17)20(15-26)14-18(21(27)24-29)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-13,18,20,26,29H,5,8-9,14-15H2,1H3,(H,24,27)/t18-,20-/m0/s1
InChIKeyRWDICKYTNLMSDL-ICSRJNTNSA-N
MW463.37 g/mol
LogP3.42
Rot. Bonds10

About 4-bromo-N-[(2S,4S)-1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide

4-bromo-N-[(2S,4S)-1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide (PubChem CID 59064549) has the molecular formula C22H27BrN2O4 and a molecular weight of 463.37 g/mol. Its IUPAC name is 4-bromo-N-[(2S,4S)-1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S,4S)-1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide
PubChem CID59064549
Molecular FormulaC22H27BrN2O4
Molecular Weight463.37 g/mol
Exact Mass462.12
IUPAC Name4-bromo-N-[(2S,4S)-1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Br)cc1)[C@H](CO)C[C@H](CCCc1ccccc1)C(=O)NO
InChIInChI=1S/C22H27BrN2O4/c1-25(22(28)17-10-12-19(23)13-11-17)20(15-26)14-18(21(27)24-29)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-13,18,20,26,29H,5,8-9,14-15H2,1H3,(H,24,27)/t18-,20-/m0/s1
InChIKeyRWDICKYTNLMSDL-ICSRJNTNSA-N
XLogP3.42
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide
CID 20590871
methyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate
CID 54453895
N-benzyl-4-bromo-N-methylbenzamide
CID 751372
2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 15859124
2-(benzenesulfonylmethyl)-N-hydroxy-5-phenylpentanamide
CID 54227328
N-[3-[(4-bromobenzoyl)-methylamino]-4-phenylbutyl]pyridine-2-carboxamide
CID 46864752
4-bromo-N-methyl-N-pentan-2-ylbenzamide
CID 43430203
1-(4-bromophenyl)-3-[methyl(2-phenylethyl)amino]propan-1-one
CID 65488620
N-benzyl-N'-hydroxy-2-[methyl-(4-phenylbenzoyl)amino]propanediamide
CID 89412989
2-[(4-bromophenyl)methyl-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 9040145
4-bromo-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide
CID 47230441
(2S,3R)-3-[(N-acetylanilino)carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylpropyl)hexanamide
CID 15380776

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S,4S)-1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide?
The IUPAC name of 4-bromo-N-[(2S,4S)-1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide (CID 59064549) is 4-bromo-N-[(2S,4S)-1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[(2S,4S)-1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide?
The canonical SMILES for 4-bromo-N-[(2S,4S)-1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide is CN(C(=O)c1ccc(Br)cc1)[C@H](CO)C[C@H](CCCc1ccccc1)C(=O)NO.
What is the InChIKey of 4-bromo-N-[(2S,4S)-1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide?
The InChIKey is RWDICKYTNLMSDL-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H27BrN2O4/c1-25(22(28)17-10-12-19(23)13-11-17)20(15-26)14-18(21(27)24-29)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-13,18,20,26,29H,5,8-9,14-15H2,1H3,(H,24,27)/t18-,20-/m0/s1.
What are the key properties of 4-bromo-N-[(2S,4S)-1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide?
4-bromo-N-[(2S,4S)-1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide has a molecular weight of 463.37 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S,4S)-1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 59064549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).