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

C20H33N5O6S — CID 10719196

IUPAC(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(pyridin-3-ylsulfonylamino)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccnc1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C20H33N5O6S/c1-12(2)10-14(17(26)23-16(19(28)21-6)20(3,4)5)15(18(27)24-29)25-32(30,31)13-8-7-9-22-11-13/h7-9,11-12,14-16,25,29H,10H2,1-6H3,(H,21,28)(H,23,26)(H,24,27)/t14-,15+,16-/m1/s1
InChIKeyAHPHIZBOHKHKMK-OWCLPIDISA-N
MW471.58 g/mol
LogP0.17
Rot. Bonds10

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

(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(pyridin-3-ylsulfonylamino)butanediamide (PubChem CID 10719196) has the molecular formula C20H33N5O6S and a molecular weight of 471.58 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-(pyridin-3-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-(pyridin-3-ylsulfonylamino)butanediamide
PubChem CID10719196
Molecular FormulaC20H33N5O6S
Molecular Weight471.58 g/mol
Exact Mass471.22
IUPAC Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(pyridin-3-ylsulfonylamino)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccnc1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C20H33N5O6S/c1-12(2)10-14(17(26)23-16(19(28)21-6)20(3,4)5)15(18(27)24-29)25-32(30,31)13-8-7-9-22-11-13/h7-9,11-12,14-16,25,29H,10H2,1-6H3,(H,21,28)(H,23,26)(H,24,27)/t14-,15+,16-/m1/s1
InChIKeyAHPHIZBOHKHKMK-OWCLPIDISA-N
XLogP0.17
TPSA166.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 50.17
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'}

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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-(pyridin-3-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-(pyridin-3-ylsulfonylamino)butanediamide (CID 10719196) is (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(pyridin-3-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-(pyridin-3-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-(pyridin-3-ylsulfonylamino)butanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccnc1)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-(pyridin-3-ylsulfonylamino)butanediamide?
The InChIKey is AHPHIZBOHKHKMK-OWCLPIDISA-N. The full InChI is InChI=1S/C20H33N5O6S/c1-12(2)10-14(17(26)23-16(19(28)21-6)20(3,4)5)15(18(27)24-29)25-32(30,31)13-8-7-9-22-11-13/h7-9,11-12,14-16,25,29H,10H2,1-6H3,(H,21,28)(H,23,26)(H,24,27)/t14-,15+,16-/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-(pyridin-3-ylsulfonylamino)butanediamide?
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(pyridin-3-ylsulfonylamino)butanediamide has a molecular weight of 471.58 g/mol, XLogP of 0.17, 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-(pyridin-3-ylsulfonylamino)butanediamide is sourced from PubChem (CID 10719196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).