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

C24H35N5O6S — CID 10602071

IUPAC(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylsulfonylamino)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2cccnc12)C(=O)NO)C(C)(C)C
InChIInChI=1S/C24H35N5O6S/c1-14(2)13-16(21(30)27-20(23(32)25-6)24(3,4)5)19(22(31)28-33)29-36(34,35)17-11-7-9-15-10-8-12-26-18(15)17/h7-12,14,16,19-20,29,33H,13H2,1-6H3,(H,25,32)(H,27,30)(H,28,31)/t16-,19+,20-/m1/s1
InChIKeyMDENDLKFAFTBOF-LSTHTHJFSA-N
MW521.64 g/mol
LogP1.33
Rot. Bonds10

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

(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylsulfonylamino)butanediamide (PubChem CID 10602071) has the molecular formula C24H35N5O6S and a molecular weight of 521.64 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylsulfonylamino)butanediamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylsulfonylamino)butanediamide
PubChem CID10602071
Molecular FormulaC24H35N5O6S
Molecular Weight521.64 g/mol
Exact Mass521.23
IUPAC Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylsulfonylamino)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2cccnc12)C(=O)NO)C(C)(C)C
InChIInChI=1S/C24H35N5O6S/c1-14(2)13-16(21(30)27-20(23(32)25-6)24(3,4)5)19(22(31)28-33)29-36(34,35)17-11-7-9-15-10-8-12-26-18(15)17/h7-12,14,16,19-20,29,33H,13H2,1-6H3,(H,25,32)(H,27,30)(H,28,31)/t16-,19+,20-/m1/s1
InChIKeyMDENDLKFAFTBOF-LSTHTHJFSA-N
XLogP1.33
TPSA166.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 51.33
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'}

Analyze (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylsulfonylamino)butanediamide with MolForge

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Related Compounds

(S)-N-(2,5-dimethylphenyl)-1-(quinolin-8-ylsulfonyl)pyrrolidine-2-carboxamide
CID 49842897
(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
(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
(2R)-N'-hydroxy-N-[(2R)-1-(methylamino)-1-oxo-3-quinolin-3-ylpropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 44311525
N-[2-(azepan-1-yl)ethyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 5309973
(2R)-N-hydroxy-3-methyl-2-[3-methylbutyl(quinolin-3-ylsulfonyl)amino]butanamide
CID 57392902
(2R)-N-hydroxy-3-methyl-2-[3-methylbutyl(quinolin-6-ylsulfonyl)amino]butanamide
CID 57396398
N-(2-methylcyclohexyl)-2-[methyl(8-quinolylsulfonyl)amino]acetamide
CID 6622896
N-cyclopentyl-1-(quinolin-8-ylsulfonyl)piperidine-4-carboxamide
CID 3240513
N-tert-butyl-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
CID 4620051
N~1~-cyclooctyl-N~2~-methyl-N~2~-(quinolin-8-ylsulfonyl)glycinamide
CID 5307303

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylsulfonylamino)butanediamide?
The IUPAC name of (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) is (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylsulfonylamino)butanediamide.
What is the SMILES notation for (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylsulfonylamino)butanediamide?
The canonical SMILES for (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylsulfonylamino)butanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2cccnc12)C(=O)NO)C(C)(C)C.
What is the InChIKey of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylsulfonylamino)butanediamide?
The InChIKey is MDENDLKFAFTBOF-LSTHTHJFSA-N. The full InChI is InChI=1S/C24H35N5O6S/c1-14(2)13-16(21(30)27-20(23(32)25-6)24(3,4)5)19(22(31)28-33)29-36(34,35)17-11-7-9-15-10-8-12-26-18(15)17/h7-12,14,16,19-20,29,33H,13H2,1-6H3,(H,25,32)(H,27,30)(H,28,31)/t16-,19+,20-/m1/s1.
What are the key properties of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylsulfonylamino)butanediamide?
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylsulfonylamino)butanediamide has a molecular weight of 521.64 g/mol, XLogP of 1.33, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylsulfonylamino)butanediamide is sourced from PubChem (CID 10602071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).