4-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylcyclohexane-1-carboxylic acid

C27H33NO5 — CID 121331824

IUPAC4-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C27H33NO5/c1-3-33-24(29)18-23(28-25(30)22-13-15-27(2,16-14-22)26(31)32)17-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-12,22-23H,3,13-18H2,1-2H3,(H,28,30)(H,31,32)/t22?,23-,27?/m1/s1
InChIKeyWIVTVPFZTTYMCD-ZOCBXBDSSA-N
MW451.56 g/mol
LogP4.62
Rot. Bonds9

About 4-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylcyclohexane-1-carboxylic acid

4-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 121331824) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is 4-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID121331824
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name4-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C27H33NO5/c1-3-33-24(29)18-23(28-25(30)22-13-15-27(2,16-14-22)26(31)32)17-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-12,22-23H,3,13-18H2,1-2H3,(H,28,30)(H,31,32)/t22?,23-,27?/m1/s1
InChIKeyWIVTVPFZTTYMCD-ZOCBXBDSSA-N
XLogP4.62
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylcyclohexane-1-carboxylic acid (CID 121331824) is 4-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylcyclohexane-1-carboxylic acid is CCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1CCC(C)(C(=O)O)CC1.
What is the InChIKey of 4-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is WIVTVPFZTTYMCD-ZOCBXBDSSA-N. The full InChI is InChI=1S/C27H33NO5/c1-3-33-24(29)18-23(28-25(30)22-13-15-27(2,16-14-22)26(31)32)17-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-12,22-23H,3,13-18H2,1-2H3,(H,28,30)(H,31,32)/t22?,23-,27?/m1/s1.
What are the key properties of 4-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylcyclohexane-1-carboxylic acid?
4-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 451.56 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121331824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).