3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid

C34H42N2O4 — CID 18319193

IUPAC3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid
SMILESCc1cccc(-c2ccccc2CCCC(CC(=O)O)C(=O)NC(C(=O)NC(C)c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C34H42N2O4/c1-23-13-11-18-27(21-23)29-20-10-9-16-26(29)17-12-19-28(22-30(37)38)32(39)36-31(34(3,4)5)33(40)35-24(2)25-14-7-6-8-15-25/h6-11,13-16,18,20-21,24,28,31H,12,17,19,22H2,1-5H3,(H,35,40)(H,36,39)(H,37,38)
InChIKeyIKACBZUATAJJMF-UHFFFAOYSA-N
MW542.72 g/mol
LogP6.48
Rot. Bonds12

About 3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid

3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid (PubChem CID 18319193) has the molecular formula C34H42N2O4 and a molecular weight of 542.72 g/mol. Its IUPAC name is 3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid
PubChem CID18319193
Molecular FormulaC34H42N2O4
Molecular Weight542.72 g/mol
Exact Mass542.31
IUPAC Name3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid
SMILESCc1cccc(-c2ccccc2CCCC(CC(=O)O)C(=O)NC(C(=O)NC(C)c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C34H42N2O4/c1-23-13-11-18-27(21-23)29-20-10-9-16-26(29)17-12-19-28(22-30(37)38)32(39)36-31(34(3,4)5)33(40)35-24(2)25-14-7-6-8-15-25/h6-11,13-16,18,20-21,24,28,31H,12,17,19,22H2,1-5H3,(H,35,40)(H,36,39)(H,37,38)
InChIKeyIKACBZUATAJJMF-UHFFFAOYSA-N
XLogP6.48
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-6-(3-methyl-2-phenylphenyl)hexanoic acid
CID 18319239
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
2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-[2-(3-methylphenyl)phenyl]pentanoyl]amino]-N-(2-methoxy-1-phenylethyl)-3,3-dimethylbutanamide
CID 18319179
3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018124
tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate
CID 22950109
(3R)-3-[3-[4-(3-cyanophenyl)-3-methylphenyl]propyl]-N'-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-2,2-dihydroxybutanediamide
CID 142647015
3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018149
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
3-[[1-[3-(2-aminoethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
CID 54119309
(2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-2-ethoxy-6-(3-methyl-4-phenylphenyl)hexanoic acid;methyl (2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-2-ethoxy-6-(3-methyl-4-phenylphenyl)hexanoate
CID 160547151
3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
CID 70183878
2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-[4-(3-methoxyphenyl)-3-methylphenyl]pentanoyl]amino]-3,3-dimethyl-N-(1-phenylethyl)butanamide
CID 22950051

Frequently Asked Questions

What is the IUPAC name of 3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid?
The IUPAC name of 3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid (CID 18319193) is 3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid.
What is the SMILES notation for 3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid?
The canonical SMILES for 3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid is Cc1cccc(-c2ccccc2CCCC(CC(=O)O)C(=O)NC(C(=O)NC(C)c2ccccc2)C(C)(C)C)c1.
What is the InChIKey of 3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid?
The InChIKey is IKACBZUATAJJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O4/c1-23-13-11-18-27(21-23)29-20-10-9-16-26(29)17-12-19-28(22-30(37)38)32(39)36-31(34(3,4)5)33(40)35-24(2)25-14-7-6-8-15-25/h6-11,13-16,18,20-21,24,28,31H,12,17,19,22H2,1-5H3,(H,35,40)(H,36,39)(H,37,38).
What are the key properties of 3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid?
3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid has a molecular weight of 542.72 g/mol, XLogP of 6.48, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid is sourced from PubChem (CID 18319193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).