3-[[4-[4-(4-cyclohexylphenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid

C35H39NO6 — CID 23508907

IUPAC3-[[4-[4-(4-cyclohexylphenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)c1ccc(C(CC(=O)c2ccc(C3CCCCC3)cc2)C(=O)c2ccc(C(=O)NCC(O)C(=O)O)cc2)cc1
InChIInChI=1S/C35H39NO6/c1-22(2)23-8-12-26(13-9-23)30(20-31(37)27-14-10-25(11-15-27)24-6-4-3-5-7-24)33(39)28-16-18-29(19-17-28)34(40)36-21-32(38)35(41)42/h8-19,22,24,30,32,38H,3-7,20-21H2,1-2H3,(H,36,40)(H,41,42)
InChIKeyFLOKZRNCJPQCJE-UHFFFAOYSA-N
MW569.70 g/mol
LogP6.27
Rot. Bonds12

About 3-[[4-[4-(4-cyclohexylphenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid

3-[[4-[4-(4-cyclohexylphenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 23508907) has the molecular formula C35H39NO6 and a molecular weight of 569.70 g/mol. Its IUPAC name is 3-[[4-[4-(4-cyclohexylphenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[4-[4-(4-cyclohexylphenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID23508907
Molecular FormulaC35H39NO6
Molecular Weight569.70 g/mol
Exact Mass569.28
IUPAC Name3-[[4-[4-(4-cyclohexylphenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)c1ccc(C(CC(=O)c2ccc(C3CCCCC3)cc2)C(=O)c2ccc(C(=O)NCC(O)C(=O)O)cc2)cc1
InChIInChI=1S/C35H39NO6/c1-22(2)23-8-12-26(13-9-23)30(20-31(37)27-14-10-25(11-15-27)24-6-4-3-5-7-24)33(39)28-16-18-29(19-17-28)34(40)36-21-32(38)35(41)42/h8-19,22,24,30,32,38H,3-7,20-21H2,1-2H3,(H,36,40)(H,41,42)
InChIKeyFLOKZRNCJPQCJE-UHFFFAOYSA-N
XLogP6.27
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[4-(4-cyclohexylphenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid with MolForge

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Related Compounds

3-[[4-[2-(4-cyclohexylphenyl)-4-oxo-4-(4-phenylphenyl)butanoyl]benzoyl]amino]-3-hydroxypropanoic acid
CID 67482995
3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane
CID 142910973
3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(4-phenylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 20742384
N-(3-amino-2-methylpropyl)-4-cyclohexylbenzamide
CID 119995934
3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-[4-(trifluoromethoxy)phenyl]butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 20742387
3-(4-cyclohexylphenyl)-4-methylpentanoic acid
CID 52983807
(2R)-3-[[4-[[4-cyclohexyl-N-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062630
2-[(4-cyclohexylbenzoyl)amino]propanoic acid
CID 110466195
(2R,3S)-2-(4-cyclohexylphenyl)-3-hydroxybutanoic acid
CID 13153059
2-[(4-cyclohexylbenzoyl)amino]acetic acid
CID 82485147
methyl 3-[[4-[(4-cyclohexylanilino)methyl]benzoyl]amino]-2-hydroxypropanoate
CID 67483542
4-cyclohexyl-N-[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]benzamide
CID 136566340

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(4-cyclohexylphenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[4-[4-(4-cyclohexylphenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 23508907) is 3-[[4-[4-(4-cyclohexylphenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[4-[4-(4-cyclohexylphenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[4-[4-(4-cyclohexylphenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid is CC(C)c1ccc(C(CC(=O)c2ccc(C3CCCCC3)cc2)C(=O)c2ccc(C(=O)NCC(O)C(=O)O)cc2)cc1.
What is the InChIKey of 3-[[4-[4-(4-cyclohexylphenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is FLOKZRNCJPQCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO6/c1-22(2)23-8-12-26(13-9-23)30(20-31(37)27-14-10-25(11-15-27)24-6-4-3-5-7-24)33(39)28-16-18-29(19-17-28)34(40)36-21-32(38)35(41)42/h8-19,22,24,30,32,38H,3-7,20-21H2,1-2H3,(H,36,40)(H,41,42).
What are the key properties of 3-[[4-[4-(4-cyclohexylphenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid?
3-[[4-[4-(4-cyclohexylphenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 569.70 g/mol, XLogP of 6.27, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(4-cyclohexylphenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 23508907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).