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

C38H37NO6 — CID 67482995

IUPAC3-[[4-[2-(4-cyclohexylphenyl)-4-oxo-4-(4-phenylphenyl)butanoyl]benzoyl]amino]-3-hydroxypropanoic acid
SMILESO=C(O)CC(O)NC(=O)c1ccc(C(=O)C(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C38H37NO6/c40-34(30-17-13-28(14-18-30)26-9-5-2-6-10-26)23-33(29-15-11-27(12-16-29)25-7-3-1-4-8-25)37(44)31-19-21-32(22-20-31)38(45)39-35(41)24-36(42)43/h2,5-6,9-22,25,33,35,41H,1,3-4,7-8,23-24H2,(H,39,45)(H,42,43)
InChIKeyGAPPVUJEGHWJBW-UHFFFAOYSA-N
MW603.72 g/mol
LogP7.16
Rot. Bonds12

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

3-[[4-[2-(4-cyclohexylphenyl)-4-oxo-4-(4-phenylphenyl)butanoyl]benzoyl]amino]-3-hydroxypropanoic acid (PubChem CID 67482995) has the molecular formula C38H37NO6 and a molecular weight of 603.72 g/mol. Its IUPAC name is 3-[[4-[2-(4-cyclohexylphenyl)-4-oxo-4-(4-phenylphenyl)butanoyl]benzoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(4-cyclohexylphenyl)-4-oxo-4-(4-phenylphenyl)butanoyl]benzoyl]amino]-3-hydroxypropanoic acid
PubChem CID67482995
Molecular FormulaC38H37NO6
Molecular Weight603.72 g/mol
Exact Mass603.26
IUPAC Name3-[[4-[2-(4-cyclohexylphenyl)-4-oxo-4-(4-phenylphenyl)butanoyl]benzoyl]amino]-3-hydroxypropanoic acid
SMILESO=C(O)CC(O)NC(=O)c1ccc(C(=O)C(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C38H37NO6/c40-34(30-17-13-28(14-18-30)26-9-5-2-6-10-26)23-33(29-15-11-27(12-16-29)25-7-3-1-4-8-25)37(44)31-19-21-32(22-20-31)38(45)39-35(41)24-36(42)43/h2,5-6,9-22,25,33,35,41H,1,3-4,7-8,23-24H2,(H,39,45)(H,42,43)
InChIKeyGAPPVUJEGHWJBW-UHFFFAOYSA-N
XLogP7.16
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[4-(4-cyclohexylphenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 23508907
3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane
CID 142910973
3-(4-cyclohexylphenyl)-4-methylpentanoic acid
CID 52983807
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,2-diphenylacetate
CID 4993605
N-(4-cyclopropylphenyl)-4-phenylbenzamide
CID 123874228
2-[(4-cyclohexylbenzoyl)amino]propanoic acid
CID 110466195
3-[[4-[4-[4-(1-methylcycloprop-2-en-1-yl)phenyl]-1,4-dioxo-1-(4-phenylphenyl)butan-2-yl]benzoyl]amino]propanoic acid
CID 142910992
N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-phenylbenzamide
CID 95367502
2-[(4-cyclohexylbenzoyl)amino]acetic acid
CID 82485147
N-(4-cyclohexylphenyl)benzamide
CID 10333838
3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(4-phenylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 20742384
N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-cyclohexylbenzamide
CID 52506120

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-cyclohexylphenyl)-4-oxo-4-(4-phenylphenyl)butanoyl]benzoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 3-[[4-[2-(4-cyclohexylphenyl)-4-oxo-4-(4-phenylphenyl)butanoyl]benzoyl]amino]-3-hydroxypropanoic acid (CID 67482995) is 3-[[4-[2-(4-cyclohexylphenyl)-4-oxo-4-(4-phenylphenyl)butanoyl]benzoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 3-[[4-[2-(4-cyclohexylphenyl)-4-oxo-4-(4-phenylphenyl)butanoyl]benzoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 3-[[4-[2-(4-cyclohexylphenyl)-4-oxo-4-(4-phenylphenyl)butanoyl]benzoyl]amino]-3-hydroxypropanoic acid is O=C(O)CC(O)NC(=O)c1ccc(C(=O)C(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[2-(4-cyclohexylphenyl)-4-oxo-4-(4-phenylphenyl)butanoyl]benzoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is GAPPVUJEGHWJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37NO6/c40-34(30-17-13-28(14-18-30)26-9-5-2-6-10-26)23-33(29-15-11-27(12-16-29)25-7-3-1-4-8-25)37(44)31-19-21-32(22-20-31)38(45)39-35(41)24-36(42)43/h2,5-6,9-22,25,33,35,41H,1,3-4,7-8,23-24H2,(H,39,45)(H,42,43).
What are the key properties of 3-[[4-[2-(4-cyclohexylphenyl)-4-oxo-4-(4-phenylphenyl)butanoyl]benzoyl]amino]-3-hydroxypropanoic acid?
3-[[4-[2-(4-cyclohexylphenyl)-4-oxo-4-(4-phenylphenyl)butanoyl]benzoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 603.72 g/mol, XLogP of 7.16, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-cyclohexylphenyl)-4-oxo-4-(4-phenylphenyl)butanoyl]benzoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 67482995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).