[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]acetate

C26H38N2O3 — CID 42533883

IUPAC[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]acetate
SMILESCc1ccc(NC(=O)N(CC(=O)O[C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C2CCCCC2)cc1
InChIInChI=1S/C26H38N2O3/c1-18-10-12-20(13-11-18)27-24(30)28(21-8-6-5-7-9-21)17-23(29)31-22-16-19-14-15-26(22,4)25(19,2)3/h10-13,19,21-22H,5-9,14-17H2,1-4H3,(H,27,30)/t19-,22-,26+/m0/s1
InChIKeyFFZPKBOIZNYVTR-NDIWIEOSSA-N
MW426.60 g/mol
LogP5.92
Rot. Bonds5

About [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]acetate

[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]acetate (PubChem CID 42533883) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]acetate.

Molecular Properties

Compound Name[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]acetate
PubChem CID42533883
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Name[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]acetate
SMILESCc1ccc(NC(=O)N(CC(=O)O[C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C2CCCCC2)cc1
InChIInChI=1S/C26H38N2O3/c1-18-10-12-20(13-11-18)27-24(30)28(21-8-6-5-7-9-21)17-23(29)31-22-16-19-14-15-26(22,4)25(19,2)3/h10-13,19,21-22H,5-9,14-17H2,1-4H3,(H,27,30)/t19-,22-,26+/m0/s1
InChIKeyFFZPKBOIZNYVTR-NDIWIEOSSA-N
XLogP5.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]acetate
CID 3705730
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]acetate
CID 23328262
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cycloheptylacetate
CID 114458340
methyl 2-[cyclopentyl(phenylcarbamoyl)amino]acetate
CID 115536075
3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
CID 917424
1-(4-methylphenyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 22489459
1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 100845970
2-[acetyl(cyclopentyl)amino]-N-(4-methylphenyl)acetamide
CID 113159299
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
1-cyclohexyl-3-(4-methylphenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea
CID 42697658
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate
CID 7437772
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(azepan-1-yl)acetate
CID 23328231

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]acetate?
The IUPAC name of [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]acetate (CID 42533883) is [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]acetate.
What is the SMILES notation for [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]acetate?
The canonical SMILES for [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]acetate is Cc1ccc(NC(=O)N(CC(=O)O[C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C2CCCCC2)cc1.
What is the InChIKey of [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]acetate?
The InChIKey is FFZPKBOIZNYVTR-NDIWIEOSSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-18-10-12-20(13-11-18)27-24(30)28(21-8-6-5-7-9-21)17-23(29)31-22-16-19-14-15-26(22,4)25(19,2)3/h10-13,19,21-22H,5-9,14-17H2,1-4H3,(H,27,30)/t19-,22-,26+/m0/s1.
What are the key properties of [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]acetate?
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]acetate has a molecular weight of 426.60 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]acetate is sourced from PubChem (CID 42533883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).