3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid

C31H44N2O3 — CID 122587341

IUPAC3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N(CCC(C)C)C2CCCCC2)c(NC(=O)Cc2ccc(C)cc2)c1
InChIInChI=1S/C31H44N2O3/c1-5-25(21-31(35)36)26-15-16-29(33(18-17-22(2)3)27-9-7-6-8-10-27)28(20-26)32-30(34)19-24-13-11-23(4)12-14-24/h11-16,20,22,25,27H,5-10,17-19,21H2,1-4H3,(H,32,34)(H,35,36)
InChIKeyUPHXSCOCFGMSIN-UHFFFAOYSA-N
MW492.70 g/mol
LogP7.33
Rot. Bonds12

About 3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid

3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid (PubChem CID 122587341) has the molecular formula C31H44N2O3 and a molecular weight of 492.70 g/mol. Its IUPAC name is 3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid
PubChem CID122587341
Molecular FormulaC31H44N2O3
Molecular Weight492.70 g/mol
Exact Mass492.34
IUPAC Name3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N(CCC(C)C)C2CCCCC2)c(NC(=O)Cc2ccc(C)cc2)c1
InChIInChI=1S/C31H44N2O3/c1-5-25(21-31(35)36)26-15-16-29(33(18-17-22(2)3)27-9-7-6-8-10-27)28(20-26)32-30(34)19-24-13-11-23(4)12-14-24/h11-16,20,22,25,27H,5-10,17-19,21H2,1-4H3,(H,32,34)(H,35,36)
InChIKeyUPHXSCOCFGMSIN-UHFFFAOYSA-N
XLogP7.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid with MolForge

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Related Compounds

3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid
CID 122587483
3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122587231
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
3-[6-[ethyl(oxan-4-yl)amino]-5-[[2-(4-methylphenyl)acetyl]amino]-3-pyridinyl]pentanoic acid
CID 147301687
3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122586599
(3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122587044
3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
CID 126722275
3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586945
(3S)-3-[4-[cyclohexyl-(2-hydroxy-2-methylpropyl)amino]-3-[(5-ethylpyrimidin-2-yl)amino]phenyl]pentanoic acid
CID 122587695
ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate
CID 142383558
3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid
CID 122586676
3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122588133

Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid?
The IUPAC name of 3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid (CID 122587341) is 3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid.
What is the SMILES notation for 3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid?
The canonical SMILES for 3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(N(CCC(C)C)C2CCCCC2)c(NC(=O)Cc2ccc(C)cc2)c1.
What is the InChIKey of 3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid?
The InChIKey is UPHXSCOCFGMSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O3/c1-5-25(21-31(35)36)26-15-16-29(33(18-17-22(2)3)27-9-7-6-8-10-27)28(20-26)32-30(34)19-24-13-11-23(4)12-14-24/h11-16,20,22,25,27H,5-10,17-19,21H2,1-4H3,(H,32,34)(H,35,36).
What are the key properties of 3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid?
3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid has a molecular weight of 492.70 g/mol, XLogP of 7.33, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid is sourced from PubChem (CID 122587341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).