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

C25H36N4O6S — CID 10744535

IUPAC(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(naphthalen-2-ylsulfonylamino)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C25H36N4O6S/c1-15(2)13-19(22(30)27-21(24(32)26-6)25(3,4)5)20(23(31)28-33)29-36(34,35)18-12-11-16-9-7-8-10-17(16)14-18/h7-12,14-15,19-21,29,33H,13H2,1-6H3,(H,26,32)(H,27,30)(H,28,31)/t19-,20+,21-/m1/s1
InChIKeyOMIBTIQYUVOLKA-QHAWAJNXSA-N
MW520.65 g/mol
LogP1.93
Rot. Bonds10

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

(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(naphthalen-2-ylsulfonylamino)butanediamide (PubChem CID 10744535) has the molecular formula C25H36N4O6S and a molecular weight of 520.65 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-(naphthalen-2-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-(naphthalen-2-ylsulfonylamino)butanediamide
PubChem CID10744535
Molecular FormulaC25H36N4O6S
Molecular Weight520.65 g/mol
Exact Mass520.24
IUPAC Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(naphthalen-2-ylsulfonylamino)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C25H36N4O6S/c1-15(2)13-19(22(30)27-21(24(32)26-6)25(3,4)5)20(23(31)28-33)29-36(34,35)18-12-11-16-9-7-8-10-17(16)14-18/h7-12,14-15,19-21,29,33H,13H2,1-6H3,(H,26,32)(H,27,30)(H,28,31)/t19-,20+,21-/m1/s1
InChIKeyOMIBTIQYUVOLKA-QHAWAJNXSA-N
XLogP1.93
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 51.93
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'}

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

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Related Compounds

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(2R,3S)-3-[benzenesulfonyl(methyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
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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-(naphthalen-2-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-(naphthalen-2-ylsulfonylamino)butanediamide (CID 10744535) is (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(naphthalen-2-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-(naphthalen-2-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-(naphthalen-2-ylsulfonylamino)butanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)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-(naphthalen-2-ylsulfonylamino)butanediamide?
The InChIKey is OMIBTIQYUVOLKA-QHAWAJNXSA-N. The full InChI is InChI=1S/C25H36N4O6S/c1-15(2)13-19(22(30)27-21(24(32)26-6)25(3,4)5)20(23(31)28-33)29-36(34,35)18-12-11-16-9-7-8-10-17(16)14-18/h7-12,14-15,19-21,29,33H,13H2,1-6H3,(H,26,32)(H,27,30)(H,28,31)/t19-,20+,21-/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-(naphthalen-2-ylsulfonylamino)butanediamide?
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(naphthalen-2-ylsulfonylamino)butanediamide has a molecular weight of 520.65 g/mol, XLogP of 1.93, 10 rotatable bonds, 5 hydrogen bond donors, and 6 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-(naphthalen-2-ylsulfonylamino)butanediamide is sourced from PubChem (CID 10744535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).