(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-6-ylsulfonylamino)butanediamide

C24H35N5O6S — CID 10602072

IUPAC(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-6-ylsulfonylamino)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2ncccc2c1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C24H35N5O6S/c1-14(2)12-17(21(30)27-20(23(32)25-6)24(3,4)5)19(22(31)28-33)29-36(34,35)16-9-10-18-15(13-16)8-7-11-26-18/h7-11,13-14,17,19-20,29,33H,12H2,1-6H3,(H,25,32)(H,27,30)(H,28,31)/t17-,19+,20-/m1/s1
InChIKeyJIZLXLHASQJXJD-YZGWKJHDSA-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-6-ylsulfonylamino)butanediamide

(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-6-ylsulfonylamino)butanediamide (PubChem CID 10602072) 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-6-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-6-ylsulfonylamino)butanediamide
PubChem CID10602072
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-6-ylsulfonylamino)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2ncccc2c1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C24H35N5O6S/c1-14(2)12-17(21(30)27-20(23(32)25-6)24(3,4)5)19(22(31)28-33)29-36(34,35)16-9-10-18-15(13-16)8-7-11-26-18/h7-11,13-14,17,19-20,29,33H,12H2,1-6H3,(H,25,32)(H,27,30)(H,28,31)/t17-,19+,20-/m1/s1
InChIKeyJIZLXLHASQJXJD-YZGWKJHDSA-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-6-ylsulfonylamino)butanediamide with MolForge

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Related Compounds

CID 10504595
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CID 44311187
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CID 44311525
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CID 5309789
CID 5309789
CID 5309973
CID 5309973
CID 57392902
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CID 57396398
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CID 6622896
CID 6622896
CID 4642301
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CID 4642472
CID 4642472

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-6-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-6-ylsulfonylamino)butanediamide (CID 10602072) is (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-6-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-6-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-6-ylsulfonylamino)butanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2ncccc2c1)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-6-ylsulfonylamino)butanediamide?
The InChIKey is JIZLXLHASQJXJD-YZGWKJHDSA-N. The full InChI is InChI=1S/C24H35N5O6S/c1-14(2)12-17(21(30)27-20(23(32)25-6)24(3,4)5)19(22(31)28-33)29-36(34,35)16-9-10-18-15(13-16)8-7-11-26-18/h7-11,13-14,17,19-20,29,33H,12H2,1-6H3,(H,25,32)(H,27,30)(H,28,31)/t17-,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-6-ylsulfonylamino)butanediamide?
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-6-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-6-ylsulfonylamino)butanediamide is sourced from PubChem (CID 10602072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).