N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide;3-[2-(dithiolan-4-yl)ethyl]-N-hydroxy-5-methylhexanamide

C27H52N4O6S2 — CID 158507208

IUPACN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide;3-[2-(dithiolan-4-yl)ethyl]-N-hydroxy-5-methylhexanamide
SMILESCC(C)CC(CCC1CSSC1)CC(=O)NO.CNC(=O)[C@@H](NC(=O)C(CC(=O)NO)CC(C)C)C(C)(C)C
InChIInChI=1S/C15H29N3O4.C12H23NO2S2/c1-9(2)7-10(8-11(19)18-22)13(20)17-12(14(21)16-6)15(3,4)5;1-9(2)5-10(6-12(14)13-15)3-4-11-7-16-17-8-11/h9-10,12,22H,7-8H2,1-6H3,(H,16,21)(H,17,20)(H,18,19);9-11,15H,3-8H2,1-2H3,(H,13,14)/t10?,12-;/m1./s1
InChIKeyHKPIYFRQRJSWIZ-ULIKACSMSA-N
MW592.87 g/mol
LogP4.16
Rot. Bonds14

About N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide;3-[2-(dithiolan-4-yl)ethyl]-N-hydroxy-5-methylhexanamide

N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide;3-[2-(dithiolan-4-yl)ethyl]-N-hydroxy-5-methylhexanamide (PubChem CID 158507208) has the molecular formula C27H52N4O6S2 and a molecular weight of 592.87 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide;3-[2-(dithiolan-4-yl)ethyl]-N-hydroxy-5-methylhexanamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide;3-[2-(dithiolan-4-yl)ethyl]-N-hydroxy-5-methylhexanamide
PubChem CID158507208
Molecular FormulaC27H52N4O6S2
Molecular Weight592.87 g/mol
Exact Mass592.33
IUPAC NameN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide;3-[2-(dithiolan-4-yl)ethyl]-N-hydroxy-5-methylhexanamide
SMILESCC(C)CC(CCC1CSSC1)CC(=O)NO.CNC(=O)[C@@H](NC(=O)C(CC(=O)NO)CC(C)C)C(C)(C)C
InChIInChI=1S/C15H29N3O4.C12H23NO2S2/c1-9(2)7-10(8-11(19)18-22)13(20)17-12(14(21)16-6)15(3,4)5;1-9(2)5-10(6-12(14)13-15)3-4-11-7-16-17-8-11/h9-10,12,22H,7-8H2,1-6H3,(H,16,21)(H,17,20)(H,18,19);9-11,15H,3-8H2,1-2H3,(H,13,14)/t10?,12-;/m1./s1
InChIKeyHKPIYFRQRJSWIZ-ULIKACSMSA-N
XLogP4.16
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.87
LogP ≤ 54.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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 N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide;3-[2-(dithiolan-4-yl)ethyl]-N-hydroxy-5-methylhexanamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide;3-[2-(dithiolan-4-yl)ethyl]-N-hydroxy-5-methylhexanamide (CID 158507208) is N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide;3-[2-(dithiolan-4-yl)ethyl]-N-hydroxy-5-methylhexanamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide;3-[2-(dithiolan-4-yl)ethyl]-N-hydroxy-5-methylhexanamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide;3-[2-(dithiolan-4-yl)ethyl]-N-hydroxy-5-methylhexanamide is CC(C)CC(CCC1CSSC1)CC(=O)NO.CNC(=O)[C@@H](NC(=O)C(CC(=O)NO)CC(C)C)C(C)(C)C.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide;3-[2-(dithiolan-4-yl)ethyl]-N-hydroxy-5-methylhexanamide?
The InChIKey is HKPIYFRQRJSWIZ-ULIKACSMSA-N. The full InChI is InChI=1S/C15H29N3O4.C12H23NO2S2/c1-9(2)7-10(8-11(19)18-22)13(20)17-12(14(21)16-6)15(3,4)5;1-9(2)5-10(6-12(14)13-15)3-4-11-7-16-17-8-11/h9-10,12,22H,7-8H2,1-6H3,(H,16,21)(H,17,20)(H,18,19);9-11,15H,3-8H2,1-2H3,(H,13,14)/t10?,12-;/m1./s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide;3-[2-(dithiolan-4-yl)ethyl]-N-hydroxy-5-methylhexanamide?
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide;3-[2-(dithiolan-4-yl)ethyl]-N-hydroxy-5-methylhexanamide has a molecular weight of 592.87 g/mol, XLogP of 4.16, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide;3-[2-(dithiolan-4-yl)ethyl]-N-hydroxy-5-methylhexanamide is sourced from PubChem (CID 158507208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).