(2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylsulfanyl)butanediamide

C25H36N4O4S — CID 15851478

IUPAC(2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylsulfanyl)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](SCc1cccc2cccnc12)C(=O)NO)C(C)(C)C
InChIInChI=1S/C25H36N4O4S/c1-15(2)13-18(22(30)28-21(24(32)26-6)25(3,4)5)20(23(31)29-33)34-14-17-10-7-9-16-11-8-12-27-19(16)17/h7-12,15,18,20-21,33H,13-14H2,1-6H3,(H,26,32)(H,28,30)(H,29,31)/t18-,20+,21-/m1/s1
InChIKeyYAWCEEHWRJZVNM-HLAWJBBLSA-N
MW488.65 g/mol
LogP3.28
Rot. Bonds10

About (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylsulfanyl)butanediamide

(2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylsulfanyl)butanediamide (PubChem CID 15851478) has the molecular formula C25H36N4O4S and a molecular weight of 488.65 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylsulfanyl)butanediamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylsulfanyl)butanediamide
PubChem CID15851478
Molecular FormulaC25H36N4O4S
Molecular Weight488.65 g/mol
Exact Mass488.25
IUPAC Name(2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylsulfanyl)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](SCc1cccc2cccnc12)C(=O)NO)C(C)(C)C
InChIInChI=1S/C25H36N4O4S/c1-15(2)13-18(22(30)28-21(24(32)26-6)25(3,4)5)20(23(31)29-33)34-14-17-10-7-9-16-11-8-12-27-19(16)17/h7-12,15,18,20-21,33H,13-14H2,1-6H3,(H,26,32)(H,28,30)(H,29,31)/t18-,20+,21-/m1/s1
InChIKeyYAWCEEHWRJZVNM-HLAWJBBLSA-N
XLogP3.28
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 53.28
H-Bond Donors ≤ 54
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 (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylsulfanyl)butanediamide with MolForge

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Related Compounds

(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-2-ylmethylamino)butanediamide
CID 10504595
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylamino)butanediamide
CID 10695749
(2R)-N'-hydroxy-N-[(2R)-1-(methylamino)-1-oxo-3-quinolin-8-ylpropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 44311187
(2R)-N'-hydroxy-N-[(2R)-1-(methylamino)-1-oxo-3-quinolin-3-ylpropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 44311525
(S,E)-tert-butyl (4-(methylthio)-1-oxo-1-(2-(quinolin-8-ylmethylene)hydrazinyl)butan-2-yl)carbamate
CID 6885080
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylsulfonylamino)butanediamide
CID 10602071
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-6-ylsulfonylamino)butanediamide
CID 10602072
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[propyl(quinolin-8-ylsulfonyl)amino]butanediamide
CID 10698171
(2R,3S)-3-[benzyl(quinolin-8-ylsulfonyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10770060
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[methyl(quinolin-8-ylsulfonyl)amino]butanediamide
CID 10840060
6-(2-mercaptoacetamido)-N-(quinolin-3-yl)hexanamide
CID 11151694
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinoline-6-carbonylamino)butanediamide
CID 11799105

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylsulfanyl)butanediamide?
The IUPAC name of (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylsulfanyl)butanediamide (CID 15851478) is (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylsulfanyl)butanediamide.
What is the SMILES notation for (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylsulfanyl)butanediamide?
The canonical SMILES for (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylsulfanyl)butanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](SCc1cccc2cccnc12)C(=O)NO)C(C)(C)C.
What is the InChIKey of (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylsulfanyl)butanediamide?
The InChIKey is YAWCEEHWRJZVNM-HLAWJBBLSA-N. The full InChI is InChI=1S/C25H36N4O4S/c1-15(2)13-18(22(30)28-21(24(32)26-6)25(3,4)5)20(23(31)29-33)34-14-17-10-7-9-16-11-8-12-27-19(16)17/h7-12,15,18,20-21,33H,13-14H2,1-6H3,(H,26,32)(H,28,30)(H,29,31)/t18-,20+,21-/m1/s1.
What are the key properties of (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylsulfanyl)butanediamide?
(2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylsulfanyl)butanediamide has a molecular weight of 488.65 g/mol, XLogP of 3.28, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylsulfanyl)butanediamide is sourced from PubChem (CID 15851478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).