(1S,3S,5R)-3-(benzylcarbamoyl)-1,3,5-trimethyl-5-(1-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid

C27H34N2O4 — CID 101163038

IUPAC(1S,3S,5R)-3-(benzylcarbamoyl)-1,3,5-trimethyl-5-(1-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)[C@@]1(C)C[C@@](C)(C(=O)O)C[C@@](C)(C(=O)NCc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C27H34N2O4/c1-19(21-13-9-6-10-14-21)29-23(31)26(3)16-25(2,17-27(4,18-26)24(32)33)22(30)28-15-20-11-7-5-8-12-20/h5-14,19H,15-18H2,1-4H3,(H,28,30)(H,29,31)(H,32,33)/t19?,25-,26+,27-/m0/s1
InChIKeyDQZODMWMOWYXNA-UCHSXNSISA-N
MW450.58 g/mol
LogP4.47
Rot. Bonds7

About (1S,3S,5R)-3-(benzylcarbamoyl)-1,3,5-trimethyl-5-(1-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid

(1S,3S,5R)-3-(benzylcarbamoyl)-1,3,5-trimethyl-5-(1-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 101163038) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is (1S,3S,5R)-3-(benzylcarbamoyl)-1,3,5-trimethyl-5-(1-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,5R)-3-(benzylcarbamoyl)-1,3,5-trimethyl-5-(1-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID101163038
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name(1S,3S,5R)-3-(benzylcarbamoyl)-1,3,5-trimethyl-5-(1-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)[C@@]1(C)C[C@@](C)(C(=O)O)C[C@@](C)(C(=O)NCc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C27H34N2O4/c1-19(21-13-9-6-10-14-21)29-23(31)26(3)16-25(2,17-27(4,18-26)24(32)33)22(30)28-15-20-11-7-5-8-12-20/h5-14,19H,15-18H2,1-4H3,(H,28,30)(H,29,31)(H,32,33)/t19?,25-,26+,27-/m0/s1
InChIKeyDQZODMWMOWYXNA-UCHSXNSISA-N
XLogP4.47
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,3S,5R)-3-(benzylcarbamoyl)-1,3,5-trimethyl-5-(1-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(1R)-2,2-dibromo-1-methyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide
CID 7329878
2,2-dibromo-1-methyl-N-(1-phenylethyl)cyclopropane-1-carboxamide
CID 3109732
N-benzyl-1-hydroxy-2,2-dimethylcyclopropane-1-carboxamide
CID 132515764
1-[(4-fluorophenyl)methyl]-3-(1-phenylethyl)urea
CID 51290878
1-[(4-chlorophenyl)methyl]-3-(1-phenylethyl)urea
CID 108899206
3-(benzylcarbamoylamino)-N-(1-phenylethyl)propanamide
CID 42698521
N-benzyl-4-methyl-1-propan-2-ylpiperidine-4-carboxamide
CID 139362651
methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate
CID 127567013
N-[(4-fluorophenyl)methyl]-N'-[(1R)-1-phenylethyl]oxamide
CID 2201157
N-[(4-chlorophenyl)methyl]-N'-(1-phenylethyl)oxamide
CID 2844386
3-methyl-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 78952958
N-[(4-fluorophenyl)methyl]-N'-(1-phenylethyl)oxamide
CID 2951597

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R)-3-(benzylcarbamoyl)-1,3,5-trimethyl-5-(1-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3S,5R)-3-(benzylcarbamoyl)-1,3,5-trimethyl-5-(1-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid (CID 101163038) is (1S,3S,5R)-3-(benzylcarbamoyl)-1,3,5-trimethyl-5-(1-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3S,5R)-3-(benzylcarbamoyl)-1,3,5-trimethyl-5-(1-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3S,5R)-3-(benzylcarbamoyl)-1,3,5-trimethyl-5-(1-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid is CC(NC(=O)[C@@]1(C)C[C@@](C)(C(=O)O)C[C@@](C)(C(=O)NCc2ccccc2)C1)c1ccccc1.
What is the InChIKey of (1S,3S,5R)-3-(benzylcarbamoyl)-1,3,5-trimethyl-5-(1-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is DQZODMWMOWYXNA-UCHSXNSISA-N. The full InChI is InChI=1S/C27H34N2O4/c1-19(21-13-9-6-10-14-21)29-23(31)26(3)16-25(2,17-27(4,18-26)24(32)33)22(30)28-15-20-11-7-5-8-12-20/h5-14,19H,15-18H2,1-4H3,(H,28,30)(H,29,31)(H,32,33)/t19?,25-,26+,27-/m0/s1.
What are the key properties of (1S,3S,5R)-3-(benzylcarbamoyl)-1,3,5-trimethyl-5-(1-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid?
(1S,3S,5R)-3-(benzylcarbamoyl)-1,3,5-trimethyl-5-(1-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 450.58 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R)-3-(benzylcarbamoyl)-1,3,5-trimethyl-5-(1-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 101163038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).