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

C22H33N5O6S — CID 10696570

IUPAC(2R,3S)-3-[(2-cyanophenyl)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)c1ccccc1C#N)C(=O)NO)C(C)(C)C
InChIInChI=1S/C22H33N5O6S/c1-13(2)11-15(19(28)25-18(21(30)24-6)22(3,4)5)17(20(29)26-31)27-34(32,33)16-10-8-7-9-14(16)12-23/h7-10,13,15,17-18,27,31H,11H2,1-6H3,(H,24,30)(H,25,28)(H,26,29)/t15-,17+,18-/m1/s1
InChIKeyVBARQQWZLRKFQP-BPQIPLTHSA-N
MW495.60 g/mol
LogP0.65
Rot. Bonds10

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

(2R,3S)-3-[(2-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 10696570) has the molecular formula C22H33N5O6S and a molecular weight of 495.60 g/mol. Its IUPAC name is (2R,3S)-3-[(2-cyanophenyl)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-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
PubChem CID10696570
Molecular FormulaC22H33N5O6S
Molecular Weight495.60 g/mol
Exact Mass495.22
IUPAC Name(2R,3S)-3-[(2-cyanophenyl)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)c1ccccc1C#N)C(=O)NO)C(C)(C)C
InChIInChI=1S/C22H33N5O6S/c1-13(2)11-15(19(28)25-18(21(30)24-6)22(3,4)5)17(20(29)26-31)27-34(32,33)16-10-8-7-9-14(16)12-23/h7-10,13,15,17-18,27,31H,11H2,1-6H3,(H,24,30)(H,25,28)(H,26,29)/t15-,17+,18-/m1/s1
InChIKeyVBARQQWZLRKFQP-BPQIPLTHSA-N
XLogP0.65
TPSA177.49 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 50.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

(2R,3S)-3-[benzenesulfonyl(methyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10600908
(2S,3S)-3-(4-cyanophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10837188
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[[(E)-2-phenylethenyl]sulfonylamino]butanediamide
CID 10994673
7-Benzenesulfonyl-12-isobutyl-13-oxo-1,7diaza-cyclotridecane-2,11-dicarboxylic acid 11-hydroxyamide 2-methylamide
CID 11081788
(2S,11S,12R)-11-N-hydroxy-2-N-methyl-12-(2-methylpropyl)-13-oxo-7-(2,4,6-trimethylphenyl)sulfonyl-1,7-diazacyclotridecane-2,11-dicarboxamide
CID 44459426
(2R,3S)-3-(benzenesulfonamido)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 9847528
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(naphthalen-1-ylsulfonylamino)butanediamide
CID 10673548
(2S,3R)-N'-[(2S)-3-cyclohexyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl]-N-hydroxy-2-methyl-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 44281705
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanediamide
CID 44363603
(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 90656586
(2S,4S)-4-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 90656604
(2R)-2-butyl-N-[(2S)-1-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxybutanediamide
CID 87742631

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(2-cyanophenyl)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-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (CID 10696570) is (2R,3S)-3-[(2-cyanophenyl)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-cyanophenyl)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-cyanophenyl)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)c1ccccc1C#N)C(=O)NO)C(C)(C)C.
What is the InChIKey of (2R,3S)-3-[(2-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The InChIKey is VBARQQWZLRKFQP-BPQIPLTHSA-N. The full InChI is InChI=1S/C22H33N5O6S/c1-13(2)11-15(19(28)25-18(21(30)24-6)22(3,4)5)17(20(29)26-31)27-34(32,33)16-10-8-7-9-14(16)12-23/h7-10,13,15,17-18,27,31H,11H2,1-6H3,(H,24,30)(H,25,28)(H,26,29)/t15-,17+,18-/m1/s1.
What are the key properties of (2R,3S)-3-[(2-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
(2R,3S)-3-[(2-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 495.60 g/mol, XLogP of 0.65, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(2-cyanophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 10696570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).