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

C22H35N3O5 — CID 10070826

IUPAC(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methylphenoxy)butyl]butanediamide
SMILESCNC(=O)[C@@H](NC(=O)C(CCCCOc1cccc(C)c1)CC(=O)NO)C(C)(C)C
InChIInChI=1S/C22H35N3O5/c1-15-9-8-11-17(13-15)30-12-7-6-10-16(14-18(26)25-29)20(27)24-19(21(28)23-5)22(2,3)4/h8-9,11,13,16,19,29H,6-7,10,12,14H2,1-5H3,(H,23,28)(H,24,27)(H,25,26)/t16?,19-/m1/s1
InChIKeyPJKBQUWSOBIDMI-LRTDYKAYSA-N
MW421.54 g/mol
LogP2.33
Rot. Bonds11

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

(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methylphenoxy)butyl]butanediamide (PubChem CID 10070826) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methylphenoxy)butyl]butanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methylphenoxy)butyl]butanediamide
PubChem CID10070826
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC Name(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methylphenoxy)butyl]butanediamide
SMILESCNC(=O)[C@@H](NC(=O)C(CCCCOc1cccc(C)c1)CC(=O)NO)C(C)(C)C
InChIInChI=1S/C22H35N3O5/c1-15-9-8-11-17(13-15)30-12-7-6-10-16(14-18(26)25-29)20(27)24-19(21(28)23-5)22(2,3)4/h8-9,11,13,16,19,29H,6-7,10,12,14H2,1-5H3,(H,23,28)(H,24,27)(H,25,26)/t16?,19-/m1/s1
InChIKeyPJKBQUWSOBIDMI-LRTDYKAYSA-N
XLogP2.33
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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
Pkf-242-484
CID 9886977
SL422
CID 10344307
(2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-yl)-N4-hydroxy-2-isobutyl-3-propylsuccinamide
CID 9849669
(R)-N4-hydroxy-N1-((S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-2-(5-phenoxypentyl)succinamide
CID 10343996
N*4*-Hydroxy-2-isobutyl-N*1*-[2-(4-methoxy-phenyl)-1-methylcarbamoyl-ethyl]-3-methyl-succinamide
CID 44293416
(6S,7R,10S)-10-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
CID 155097042
(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
(2R)-N'-hydroxy-2-[(4-hydroxyphenyl)methyl]-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]butanediamide
CID 11037377
(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

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-methylphenoxy)butyl]butanediamide?
The IUPAC name of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methylphenoxy)butyl]butanediamide (CID 10070826) is (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methylphenoxy)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-methylphenoxy)butyl]butanediamide?
The canonical SMILES for (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methylphenoxy)butyl]butanediamide is CNC(=O)[C@@H](NC(=O)C(CCCCOc1cccc(C)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-methylphenoxy)butyl]butanediamide?
The InChIKey is PJKBQUWSOBIDMI-LRTDYKAYSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-15-9-8-11-17(13-15)30-12-7-6-10-16(14-18(26)25-29)20(27)24-19(21(28)23-5)22(2,3)4/h8-9,11,13,16,19,29H,6-7,10,12,14H2,1-5H3,(H,23,28)(H,24,27)(H,25,26)/t16?,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-methylphenoxy)butyl]butanediamide?
(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(3-methylphenoxy)butyl]butanediamide has a molecular weight of 421.54 g/mol, XLogP of 2.33, 11 rotatable bonds, 4 hydrogen bond donors, and 5 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-methylphenoxy)butyl]butanediamide is sourced from PubChem (CID 10070826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).