(2R,3S)-3-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

C21H32Cl2N4O6S — CID 10602511

IUPAC(2R,3S)-3-[(3,5-dichlorophenyl)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)c1cc(Cl)cc(Cl)c1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C21H32Cl2N4O6S/c1-11(2)7-15(18(28)25-17(20(30)24-6)21(3,4)5)16(19(29)26-31)27-34(32,33)14-9-12(22)8-13(23)10-14/h8-11,15-17,27,31H,7H2,1-6H3,(H,24,30)(H,25,28)(H,26,29)/t15-,16+,17-/m1/s1
InChIKeyUJIGCQOQCBITTE-IXDOHACOSA-N
MW539.48 g/mol
LogP2.08
Rot. Bonds10

About (2R,3S)-3-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

(2R,3S)-3-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 10602511) has the molecular formula C21H32Cl2N4O6S and a molecular weight of 539.48 g/mol. Its IUPAC name is (2R,3S)-3-[(3,5-dichlorophenyl)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-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
PubChem CID10602511
Molecular FormulaC21H32Cl2N4O6S
Molecular Weight539.48 g/mol
Exact Mass538.14
IUPAC Name(2R,3S)-3-[(3,5-dichlorophenyl)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)c1cc(Cl)cc(Cl)c1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C21H32Cl2N4O6S/c1-11(2)7-15(18(28)25-17(20(30)24-6)21(3,4)5)16(19(29)26-31)27-34(32,33)14-9-12(22)8-13(23)10-14/h8-11,15-17,27,31H,7H2,1-6H3,(H,24,30)(H,25,28)(H,26,29)/t15-,16+,17-/m1/s1
InChIKeyUJIGCQOQCBITTE-IXDOHACOSA-N
XLogP2.08
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 52.08
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'}

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Related Compounds

N-[(3,5-dichlorophenyl)sulfonyl]-L-phenylalanyl-N-hydroxy-L-valinamide
CID 155884494
Bes(3,5-diCl)-Ile-Nva-NHOH
CID 155884495
(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-(3,5-dichlorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 11799315
(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)-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
(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 90656578
Bes(3,5-diCl)-Ile-Leu-NHOH
CID 162656342
BoNT/A LC inhibitor 33
CID 162663522
Bes(3,5-diCl)-Val-Ile-NHOH
CID 162664627
Bes(3,5-diCl)-Phe-Ile-NHOH
CID 162669210
(2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 90656576

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(3,5-dichlorophenyl)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-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (CID 10602511) is (2R,3S)-3-[(3,5-dichlorophenyl)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-[(3,5-dichlorophenyl)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-[(3,5-dichlorophenyl)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)c1cc(Cl)cc(Cl)c1)C(=O)NO)C(C)(C)C.
What is the InChIKey of (2R,3S)-3-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The InChIKey is UJIGCQOQCBITTE-IXDOHACOSA-N. The full InChI is InChI=1S/C21H32Cl2N4O6S/c1-11(2)7-15(18(28)25-17(20(30)24-6)21(3,4)5)16(19(29)26-31)27-34(32,33)14-9-12(22)8-13(23)10-14/h8-11,15-17,27,31H,7H2,1-6H3,(H,24,30)(H,25,28)(H,26,29)/t15-,16+,17-/m1/s1.
What are the key properties of (2R,3S)-3-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
(2R,3S)-3-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 539.48 g/mol, XLogP of 2.08, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 10602511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).