3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid

C24H36N2O4 — CID 75018149

IUPAC3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
SMILESCC(C)(C)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(=O)NC1CCCC1
InChIInChI=1S/C24H36N2O4/c1-24(2,3)21(23(30)25-19-14-7-8-15-19)26-22(29)18(16-20(27)28)13-9-12-17-10-5-4-6-11-17/h4-6,10-11,18-19,21H,7-9,12-16H2,1-3H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyWVUNKWULDOXHJH-UHFFFAOYSA-N
MW416.56 g/mol
LogP3.69
Rot. Bonds10

About 3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid

3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid (PubChem CID 75018149) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is 3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid.

Molecular Properties

Compound Name3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
PubChem CID75018149
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Name3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
SMILESCC(C)(C)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(=O)NC1CCCC1
InChIInChI=1S/C24H36N2O4/c1-24(2,3)21(23(30)25-19-14-7-8-15-19)26-22(29)18(16-20(27)28)13-9-12-17-10-5-4-6-11-17/h4-6,10-11,18-19,21H,7-9,12-16H2,1-3H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyWVUNKWULDOXHJH-UHFFFAOYSA-N
XLogP3.69
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018124
benzyl N-[2-benzyl-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate
CID 54149596
tert-butyl 3-[[(2S)-1-(9H-fluoren-9-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoate
CID 100918827
tert-butyl (3R)-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-7-(1,3-dioxoisoindol-2-yl)heptanoate
CID 11071873
3-[[1-[3-(2-aminoethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
CID 54119309
N-cyclopentyl-N'-(4-phenylbutan-2-yl)oxamide
CID 18588529
3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
CID 70183878
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylpropyl]amino]butan-2-yl]carbamoyl]-6-phenylhexanoate
CID 11038657
tert-butyl 3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]carbamoyl]-6-phenylhexanoate
CID 100918820
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908
(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-[(2-phenylacetyl)amino]piperidin-1-yl]butan-2-yl]-N'-hydroxybutanediamide
CID 11962306
(3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 10523588

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid?
The IUPAC name of 3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid (CID 75018149) is 3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid.
What is the SMILES notation for 3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid?
The canonical SMILES for 3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid is CC(C)(C)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(=O)NC1CCCC1.
What is the InChIKey of 3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid?
The InChIKey is WVUNKWULDOXHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-24(2,3)21(23(30)25-19-14-7-8-15-19)26-22(29)18(16-20(27)28)13-9-12-17-10-5-4-6-11-17/h4-6,10-11,18-19,21H,7-9,12-16H2,1-3H3,(H,25,30)(H,26,29)(H,27,28).
What are the key properties of 3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid?
3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid has a molecular weight of 416.56 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid is sourced from PubChem (CID 75018149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).