2-[3-(3-tert-butyl-4-phenylphenyl)propyl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide

C30H43N3O4 — CID 127044680

IUPAC2-[3-(3-tert-butyl-4-phenylphenyl)propyl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide
SMILESCNC(=O)C(NC(=O)C(CCCc1ccc(-c2ccccc2)c(C(C)(C)C)c1)CC(=O)NO)C(C)(C)C
InChIInChI=1S/C30H43N3O4/c1-29(2,3)24-18-20(16-17-23(24)21-13-9-8-10-14-21)12-11-15-22(19-25(34)33-37)27(35)32-26(28(36)31-7)30(4,5)6/h8-10,13-14,16-18,22,26,37H,11-12,15,19H2,1-7H3,(H,31,36)(H,32,35)(H,33,34)
InChIKeyDULNZCIUQFFMOE-UHFFFAOYSA-N
MW509.69 g/mol
LogP4.76
Rot. Bonds10

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

2-[3-(3-tert-butyl-4-phenylphenyl)propyl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide (PubChem CID 127044680) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is 2-[3-(3-tert-butyl-4-phenylphenyl)propyl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide.

Molecular Properties

Compound Name2-[3-(3-tert-butyl-4-phenylphenyl)propyl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide
PubChem CID127044680
Molecular FormulaC30H43N3O4
Molecular Weight509.69 g/mol
Exact Mass509.33
IUPAC Name2-[3-(3-tert-butyl-4-phenylphenyl)propyl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide
SMILESCNC(=O)C(NC(=O)C(CCCc1ccc(-c2ccccc2)c(C(C)(C)C)c1)CC(=O)NO)C(C)(C)C
InChIInChI=1S/C30H43N3O4/c1-29(2,3)24-18-20(16-17-23(24)21-13-9-8-10-14-21)12-11-15-22(19-25(34)33-37)27(35)32-26(28(36)31-7)30(4,5)6/h8-10,13-14,16-18,22,26,37H,11-12,15,19H2,1-7H3,(H,31,36)(H,32,35)(H,33,34)
InChIKeyDULNZCIUQFFMOE-UHFFFAOYSA-N
XLogP4.76
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.69
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-N-[1-[[methoxy(phenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-(3-methyl-4-phenylphenyl)propyl]butanediamide
CID 75002250
N-(1,3-dihydroxybutan-2-yl)-N'-hydroxy-2-[3-(4-phenylphenyl)propyl]butanediamide
CID 139919251
(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide
CID 10474389
(2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(chloromethyl)phenyl]propyl]-N'-hydroxybutanediamide
CID 54075386
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate
CID 59875787
3-[[1-[3-(2-aminoethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
CID 54119309
3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018124
(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]-N'-hydroxy-2-(4-phenylmethoxybutyl)butanediamide
CID 10073348
(2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid
CID 135553896
3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
CID 70183878
(2R)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-methylbutanediamide
CID 135172784
3,5-dichlorobenzamide;N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide
CID 142075054

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-tert-butyl-4-phenylphenyl)propyl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide?
The IUPAC name of 2-[3-(3-tert-butyl-4-phenylphenyl)propyl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide (CID 127044680) is 2-[3-(3-tert-butyl-4-phenylphenyl)propyl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide.
What is the SMILES notation for 2-[3-(3-tert-butyl-4-phenylphenyl)propyl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide?
The canonical SMILES for 2-[3-(3-tert-butyl-4-phenylphenyl)propyl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide is CNC(=O)C(NC(=O)C(CCCc1ccc(-c2ccccc2)c(C(C)(C)C)c1)CC(=O)NO)C(C)(C)C.
What is the InChIKey of 2-[3-(3-tert-butyl-4-phenylphenyl)propyl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide?
The InChIKey is DULNZCIUQFFMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-29(2,3)24-18-20(16-17-23(24)21-13-9-8-10-14-21)12-11-15-22(19-25(34)33-37)27(35)32-26(28(36)31-7)30(4,5)6/h8-10,13-14,16-18,22,26,37H,11-12,15,19H2,1-7H3,(H,31,36)(H,32,35)(H,33,34).
What are the key properties of 2-[3-(3-tert-butyl-4-phenylphenyl)propyl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide?
2-[3-(3-tert-butyl-4-phenylphenyl)propyl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide has a molecular weight of 509.69 g/mol, XLogP of 4.76, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-tert-butyl-4-phenylphenyl)propyl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide is sourced from PubChem (CID 127044680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).