(2R)-2-[4-(4-tert-butylphenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide

C25H41N3O5 — CID 10389682

IUPAC(2R)-2-[4-(4-tert-butylphenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(C(C)(C)C)cc1)CC(=O)NO)C(C)(C)C
InChIInChI=1S/C25H41N3O5/c1-24(2,3)18-11-13-19(14-12-18)33-15-9-8-10-17(16-20(29)28-32)22(30)27-21(23(31)26-7)25(4,5)6/h11-14,17,21,32H,8-10,15-16H2,1-7H3,(H,26,31)(H,27,30)(H,28,29)/t17-,21-/m1/s1
InChIKeyDUJYANRTHPGKCR-DYESRHJHSA-N
MW463.62 g/mol
LogP3.32
Rot. Bonds11

About (2R)-2-[4-(4-tert-butylphenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide

(2R)-2-[4-(4-tert-butylphenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide (PubChem CID 10389682) has the molecular formula C25H41N3O5 and a molecular weight of 463.62 g/mol. Its IUPAC name is (2R)-2-[4-(4-tert-butylphenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-tert-butylphenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide
PubChem CID10389682
Molecular FormulaC25H41N3O5
Molecular Weight463.62 g/mol
Exact Mass463.30
IUPAC Name(2R)-2-[4-(4-tert-butylphenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(C(C)(C)C)cc1)CC(=O)NO)C(C)(C)C
InChIInChI=1S/C25H41N3O5/c1-24(2,3)18-11-13-19(14-12-18)33-15-9-8-10-17(16-20(29)28-32)22(30)27-21(23(31)26-7)25(4,5)6/h11-14,17,21,32H,8-10,15-16H2,1-7H3,(H,26,31)(H,27,30)(H,28,29)/t17-,21-/m1/s1
InChIKeyDUJYANRTHPGKCR-DYESRHJHSA-N
XLogP3.32
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 53.32
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

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Pkf-242-484
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SL422
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(2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-yl)-N4-hydroxy-2-isobutyl-3-propylsuccinamide
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(R)-N4-hydroxy-N1-((S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-2-(5-phenoxypentyl)succinamide
CID 10343996
(2R,3R)-N,2-dihydroxy-N'-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-methyl-3-(3-phenylpropyl)butanediamide
CID 10412486
(2S)-2-amino-3-(2,6-dimethyl-4-phenylmethoxyphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
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N*4*-Hydroxy-2-isobutyl-N*1*-[2-(4-methoxy-phenyl)-1-methylcarbamoyl-ethyl]-3-methyl-succinamide
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For-N(OH)bAla(2R-Bu)-Gly(tBu)-Ph(4-OMe)
CID 44371468
(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
(9s,12s)-9-(1-Methylethyl)-N-[(8s,11s)-8-[(1s)-1-Methylpropyl]-7,10-Dioxo-2-Oxa-6,9-Diazabicyclo[11.2.2]heptadeca-1(15),13,16-Trien-11-Yl]-7,10-Dioxo-2-Oxa-8,11-Diazabicyclo[12.2.2]octadeca-1(16),14,17-Triene-12-Carboxamide
CID 24755475
[Mpa1, D-Tyr(Et)2, Gly(But)7]OT
CID 44429299

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-tert-butylphenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide?
The IUPAC name of (2R)-2-[4-(4-tert-butylphenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide (CID 10389682) is (2R)-2-[4-(4-tert-butylphenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide.
What is the SMILES notation for (2R)-2-[4-(4-tert-butylphenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide?
The canonical SMILES for (2R)-2-[4-(4-tert-butylphenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(C(C)(C)C)cc1)CC(=O)NO)C(C)(C)C.
What is the InChIKey of (2R)-2-[4-(4-tert-butylphenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide?
The InChIKey is DUJYANRTHPGKCR-DYESRHJHSA-N. The full InChI is InChI=1S/C25H41N3O5/c1-24(2,3)18-11-13-19(14-12-18)33-15-9-8-10-17(16-20(29)28-32)22(30)27-21(23(31)26-7)25(4,5)6/h11-14,17,21,32H,8-10,15-16H2,1-7H3,(H,26,31)(H,27,30)(H,28,29)/t17-,21-/m1/s1.
What are the key properties of (2R)-2-[4-(4-tert-butylphenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide?
(2R)-2-[4-(4-tert-butylphenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide has a molecular weight of 463.62 g/mol, XLogP of 3.32, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-tert-butylphenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide is sourced from PubChem (CID 10389682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).