N-[(2R)-3-(hydroxyamino)-2-[4-methylpentanoyl-(N-methylsulfonylanilino)amino]-3-oxopropyl]benzamide

C23H30N4O6S — CID 54132103

IUPACN-[(2R)-3-(hydroxyamino)-2-[4-methylpentanoyl-(N-methylsulfonylanilino)amino]-3-oxopropyl]benzamide
SMILESCC(C)CCC(=O)N([C@H](CNC(=O)c1ccccc1)C(=O)NO)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C23H30N4O6S/c1-17(2)14-15-21(28)26(27(34(3,32)33)19-12-8-5-9-13-19)20(23(30)25-31)16-24-22(29)18-10-6-4-7-11-18/h4-13,17,20,31H,14-16H2,1-3H3,(H,24,29)(H,25,30)/t20-/m1/s1
InChIKeyNVCDKSQJGSIEOZ-HXUWFJFHSA-N
MW490.58 g/mol
LogP1.94
Rot. Bonds11

About N-[(2R)-3-(hydroxyamino)-2-[4-methylpentanoyl-(N-methylsulfonylanilino)amino]-3-oxopropyl]benzamide

N-[(2R)-3-(hydroxyamino)-2-[4-methylpentanoyl-(N-methylsulfonylanilino)amino]-3-oxopropyl]benzamide (PubChem CID 54132103) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[(2R)-3-(hydroxyamino)-2-[4-methylpentanoyl-(N-methylsulfonylanilino)amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound NameN-[(2R)-3-(hydroxyamino)-2-[4-methylpentanoyl-(N-methylsulfonylanilino)amino]-3-oxopropyl]benzamide
PubChem CID54132103
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC NameN-[(2R)-3-(hydroxyamino)-2-[4-methylpentanoyl-(N-methylsulfonylanilino)amino]-3-oxopropyl]benzamide
SMILESCC(C)CCC(=O)N([C@H](CNC(=O)c1ccccc1)C(=O)NO)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C23H30N4O6S/c1-17(2)14-15-21(28)26(27(34(3,32)33)19-12-8-5-9-13-19)20(23(30)25-31)16-24-22(29)18-10-6-4-7-11-18/h4-13,17,20,31H,14-16H2,1-3H3,(H,24,29)(H,25,30)/t20-/m1/s1
InChIKeyNVCDKSQJGSIEOZ-HXUWFJFHSA-N
XLogP1.94
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-(2-methylpropyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1106193
N-[2-[3-methylbutyl(methylsulfonyl)amino]ethyl]benzamide
CID 113068205
N-(2-methylpropyl)-4-(4-phenylphenyl)benzamide
CID 145125410
4-[(N-methylsulfonylanilino)methyl]-N-[2-[[4-[(N-methylsulfonylanilino)methyl]benzoyl]amino]propyl]benzamide
CID 3119032
4-[benzyl(methylsulfonyl)amino]-N-(2-phenylpropyl)benzamide
CID 133185354
(4R)-4-amino-5-[[[(2S)-1-(hydroxyamino)-1-oxo-5-phenylpent-4-en-2-yl]-(4-methylpentanoyl)amino]-(2-methylpropyl)amino]-5-oxopentanoic acid
CID 91046965
N-[2-(2-hydroxyethyl)-4-methylpentyl]benzamide
CID 111662609
N-[2-hydroxy-3-(hydroxyamino)-3-oxopropyl]-4-phenylbenzamide
CID 59697016
N-(2-bromo-4-methylpentyl)benzamide
CID 107157861
3-hydroxy-1-phenyl-1-propan-2-ylurea
CID 22717691
N-(methylsulfonylmethyl)benzamide
CID 66878080
(2S)-N-hydroxy-2-[4-methylpentanoyl-[2-methylpropyl-(1-methylpyrrole-2-carbonyl)amino]amino]-5-phenylpent-4-enamide
CID 90818904

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(hydroxyamino)-2-[4-methylpentanoyl-(N-methylsulfonylanilino)amino]-3-oxopropyl]benzamide?
The IUPAC name of N-[(2R)-3-(hydroxyamino)-2-[4-methylpentanoyl-(N-methylsulfonylanilino)amino]-3-oxopropyl]benzamide (CID 54132103) is N-[(2R)-3-(hydroxyamino)-2-[4-methylpentanoyl-(N-methylsulfonylanilino)amino]-3-oxopropyl]benzamide.
What is the SMILES notation for N-[(2R)-3-(hydroxyamino)-2-[4-methylpentanoyl-(N-methylsulfonylanilino)amino]-3-oxopropyl]benzamide?
The canonical SMILES for N-[(2R)-3-(hydroxyamino)-2-[4-methylpentanoyl-(N-methylsulfonylanilino)amino]-3-oxopropyl]benzamide is CC(C)CCC(=O)N([C@H](CNC(=O)c1ccccc1)C(=O)NO)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[(2R)-3-(hydroxyamino)-2-[4-methylpentanoyl-(N-methylsulfonylanilino)amino]-3-oxopropyl]benzamide?
The InChIKey is NVCDKSQJGSIEOZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-17(2)14-15-21(28)26(27(34(3,32)33)19-12-8-5-9-13-19)20(23(30)25-31)16-24-22(29)18-10-6-4-7-11-18/h4-13,17,20,31H,14-16H2,1-3H3,(H,24,29)(H,25,30)/t20-/m1/s1.
What are the key properties of N-[(2R)-3-(hydroxyamino)-2-[4-methylpentanoyl-(N-methylsulfonylanilino)amino]-3-oxopropyl]benzamide?
N-[(2R)-3-(hydroxyamino)-2-[4-methylpentanoyl-(N-methylsulfonylanilino)amino]-3-oxopropyl]benzamide has a molecular weight of 490.58 g/mol, XLogP of 1.94, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(hydroxyamino)-2-[4-methylpentanoyl-(N-methylsulfonylanilino)amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 54132103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).