(2R,3S)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

C21H32ClFN4O6S — CID 10530046

IUPAC(2R,3S)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)NO)C(C)(C)C
InChIInChI=1S/C21H32ClFN4O6S/c1-11(2)9-13(18(28)25-17(20(30)24-6)21(3,4)5)16(19(29)26-31)27-34(32,33)15-8-7-12(23)10-14(15)22/h7-8,10-11,13,16-17,27,31H,9H2,1-6H3,(H,24,30)(H,25,28)(H,26,29)/t13-,16+,17-/m1/s1
InChIKeySEMMQAJGPSCCIH-XOKHGSTOSA-N
MW523.03 g/mol
LogP1.57
Rot. Bonds10

About (2R,3S)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

(2R,3S)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 10530046) has the molecular formula C21H32ClFN4O6S and a molecular weight of 523.03 g/mol. Its IUPAC name is (2R,3S)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2R,3S)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
PubChem CID10530046
Molecular FormulaC21H32ClFN4O6S
Molecular Weight523.03 g/mol
Exact Mass522.17
IUPAC Name(2R,3S)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)NO)C(C)(C)C
InChIInChI=1S/C21H32ClFN4O6S/c1-11(2)9-13(18(28)25-17(20(30)24-6)21(3,4)5)16(19(29)26-31)27-34(32,33)15-8-7-12(23)10-14(15)22/h7-8,10-11,13,16-17,27,31H,9H2,1-6H3,(H,24,30)(H,25,28)(H,26,29)/t13-,16+,17-/m1/s1
InChIKeySEMMQAJGPSCCIH-XOKHGSTOSA-N
XLogP1.57
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 51.57
H-Bond Donors ≤ 55
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'}

Analyze (2R,3S)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The IUPAC name of (2R,3S)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (CID 10530046) is (2R,3S)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2R,3S)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The canonical SMILES for (2R,3S)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)NO)C(C)(C)C.
What is the InChIKey of (2R,3S)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The InChIKey is SEMMQAJGPSCCIH-XOKHGSTOSA-N. The full InChI is InChI=1S/C21H32ClFN4O6S/c1-11(2)9-13(18(28)25-17(20(30)24-6)21(3,4)5)16(19(29)26-31)27-34(32,33)15-8-7-12(23)10-14(15)22/h7-8,10-11,13,16-17,27,31H,9H2,1-6H3,(H,24,30)(H,25,28)(H,26,29)/t13-,16+,17-/m1/s1.
What are the key properties of (2R,3S)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
(2R,3S)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 523.03 g/mol, XLogP of 1.57, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 10530046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).