(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methoxyphenoxy)butyl]butanediamide

C22H35N3O6 — CID 10003206

IUPAC(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methoxyphenoxy)butyl]butanediamide
SMILESCNC(=O)[C@@H](NC(=O)C(CCCCOc1cccc(OC)c1)CC(=O)NO)C(C)(C)C
InChIInChI=1S/C22H35N3O6/c1-22(2,3)19(21(28)23-4)24-20(27)15(13-18(26)25-29)9-6-7-12-31-17-11-8-10-16(14-17)30-5/h8,10-11,14-15,19,29H,6-7,9,12-13H2,1-5H3,(H,23,28)(H,24,27)(H,25,26)/t15?,19-/m1/s1
InChIKeyUIQVQDGRTFCYRY-XCWJXAQQSA-N
MW437.54 g/mol
LogP2.03
Rot. Bonds12

About (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methoxyphenoxy)butyl]butanediamide

(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methoxyphenoxy)butyl]butanediamide (PubChem CID 10003206) has the molecular formula C22H35N3O6 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methoxyphenoxy)butyl]butanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methoxyphenoxy)butyl]butanediamide
PubChem CID10003206
Molecular FormulaC22H35N3O6
Molecular Weight437.54 g/mol
Exact Mass437.25
IUPAC Name(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methoxyphenoxy)butyl]butanediamide
SMILESCNC(=O)[C@@H](NC(=O)C(CCCCOc1cccc(OC)c1)CC(=O)NO)C(C)(C)C
InChIInChI=1S/C22H35N3O6/c1-22(2,3)19(21(28)23-4)24-20(27)15(13-18(26)25-29)9-6-7-12-31-17-11-8-10-16(14-17)30-5/h8,10-11,14-15,19,29H,6-7,9,12-13H2,1-5H3,(H,23,28)(H,24,27)(H,25,26)/t15?,19-/m1/s1
InChIKeyUIQVQDGRTFCYRY-XCWJXAQQSA-N
XLogP2.03
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-Isobutyl-3-(N'-hydroxycarbonylamido)propanoyl)-O-methyltyrosinemethylamide
CID 128564
SL422
CID 10344307
(R)-N4-hydroxy-N1-((S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-2-(5-phenoxypentyl)succinamide
CID 10343996
(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-methoxyphenoxy)butyl]butanediamide
CID 10048718
(7S,8R,11S)-7-N-hydroxy-11-N-methyl-9-oxo-8-[2-(4-propylphenyl)ethyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
CID 10324032
(7S,8R,11S)-7-N-hydroxy-11-N-methyl-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
CID 44306277
(7S,8R,11S)-7-N-hydroxy-11-N-methyl-8-[3-(4-methylphenyl)propyl]-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
CID 44306279
(7S,8R,11S)-8-[3-(4-ethoxyphenyl)propyl]-7-N-hydroxy-11-N-methyl-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
CID 44330095
CID 9887544
CID 9887544
(R)-N4-hydroxy-N1-((S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-2-(4-phenoxybutyl)succinamide
CID 9954953
(7S,8R,11S)-7-N-hydroxy-11-N-methyl-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
CID 10047708
(9S,10R,13S)-9-N-hydroxy-13-N-methyl-10-(2-methylpropyl)-11-oxo-2-oxa-12-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,13-dicarboxamide
CID 44305978

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methoxyphenoxy)butyl]butanediamide?
The IUPAC name of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methoxyphenoxy)butyl]butanediamide (CID 10003206) is (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methoxyphenoxy)butyl]butanediamide.
What is the SMILES notation for (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methoxyphenoxy)butyl]butanediamide?
The canonical SMILES for (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methoxyphenoxy)butyl]butanediamide is CNC(=O)[C@@H](NC(=O)C(CCCCOc1cccc(OC)c1)CC(=O)NO)C(C)(C)C.
What is the InChIKey of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methoxyphenoxy)butyl]butanediamide?
The InChIKey is UIQVQDGRTFCYRY-XCWJXAQQSA-N. The full InChI is InChI=1S/C22H35N3O6/c1-22(2,3)19(21(28)23-4)24-20(27)15(13-18(26)25-29)9-6-7-12-31-17-11-8-10-16(14-17)30-5/h8,10-11,14-15,19,29H,6-7,9,12-13H2,1-5H3,(H,23,28)(H,24,27)(H,25,26)/t15?,19-/m1/s1.
What are the key properties of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methoxyphenoxy)butyl]butanediamide?
(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methoxyphenoxy)butyl]butanediamide has a molecular weight of 437.54 g/mol, XLogP of 2.03, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methoxyphenoxy)butyl]butanediamide is sourced from PubChem (CID 10003206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).