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

C19H32N4O6S2 — CID 10648271

IUPAC(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(thiophen-2-ylsulfonylamino)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C19H32N4O6S2/c1-11(2)10-12(16(24)21-15(18(26)20-6)19(3,4)5)14(17(25)22-27)23-31(28,29)13-8-7-9-30-13/h7-9,11-12,14-15,23,27H,10H2,1-6H3,(H,20,26)(H,21,24)(H,22,25)/t12-,14+,15-/m1/s1
InChIKeyVUYQZDVGRNXFIP-VHDGCEQUSA-N
MW476.62 g/mol
LogP0.84
Rot. Bonds10

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

(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(thiophen-2-ylsulfonylamino)butanediamide (PubChem CID 10648271) has the molecular formula C19H32N4O6S2 and a molecular weight of 476.62 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-(thiophen-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-(thiophen-2-ylsulfonylamino)butanediamide
PubChem CID10648271
Molecular FormulaC19H32N4O6S2
Molecular Weight476.62 g/mol
Exact Mass476.18
IUPAC Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(thiophen-2-ylsulfonylamino)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C19H32N4O6S2/c1-11(2)10-12(16(24)21-15(18(26)20-6)19(3,4)5)14(17(25)22-27)23-31(28,29)13-8-7-9-30-13/h7-9,11-12,14-15,23,27H,10H2,1-6H3,(H,20,26)(H,21,24)(H,22,25)/t12-,14+,15-/m1/s1
InChIKeyVUYQZDVGRNXFIP-VHDGCEQUSA-N
XLogP0.84
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 50.84
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-(thiophen-2-ylsulfonylamino)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-[(2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]butanediamide
CID 10673661
tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
CID 81003022
N-benzhydryl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 15999909
N-(4-fluorophenyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 20965305
(2R)-N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 26873900
N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22427284
(2R)-N-(3-methoxypropyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111123
N-(3-ethylphenyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 15999915
N-cyclooctyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 20965302
(2S)-N-(furan-2-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111102
(2R)-3-methyl-N-(3-propan-2-yloxypropyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111125
(2R,3S)-3-methyl-2-(thiophen-2-ylsulfonylamino)pentanamide
CID 95567579

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-(thiophen-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-(thiophen-2-ylsulfonylamino)butanediamide (CID 10648271) is (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(thiophen-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-(thiophen-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-(thiophen-2-ylsulfonylamino)butanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccs1)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-(thiophen-2-ylsulfonylamino)butanediamide?
The InChIKey is VUYQZDVGRNXFIP-VHDGCEQUSA-N. The full InChI is InChI=1S/C19H32N4O6S2/c1-11(2)10-12(16(24)21-15(18(26)20-6)19(3,4)5)14(17(25)22-27)23-31(28,29)13-8-7-9-30-13/h7-9,11-12,14-15,23,27H,10H2,1-6H3,(H,20,26)(H,21,24)(H,22,25)/t12-,14+,15-/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-(thiophen-2-ylsulfonylamino)butanediamide?
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(thiophen-2-ylsulfonylamino)butanediamide has a molecular weight of 476.62 g/mol, XLogP of 0.84, 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-(thiophen-2-ylsulfonylamino)butanediamide is sourced from PubChem (CID 10648271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).