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

C26H38N2O3 — CID 23328262

IUPAC[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]acetate
SMILESCc1ccccc1NC(=O)N(CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C)C1CCCCC1
InChIInChI=1S/C26H38N2O3/c1-18-10-8-9-13-21(18)27-24(30)28(20-11-6-5-7-12-20)17-23(29)31-22-16-19-14-15-26(22,4)25(19,2)3/h8-10,13,19-20,22H,5-7,11-12,14-17H2,1-4H3,(H,27,30)/t19-,22-,26-/m1/s1
InChIKeyQUYGJBLLXRIPDR-KCVHQNEMSA-N
MW426.60 g/mol
LogP5.92
Rot. Bonds5

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

[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]acetate (PubChem CID 23328262) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]acetate.

Molecular Properties

Compound Name[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]acetate
PubChem CID23328262
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Name[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]acetate
SMILESCc1ccccc1NC(=O)N(CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C)C1CCCCC1
InChIInChI=1S/C26H38N2O3/c1-18-10-8-9-13-21(18)27-24(30)28(20-11-6-5-7-12-20)17-23(29)31-22-16-19-14-15-26(22,4)25(19,2)3/h8-10,13,19-20,22H,5-7,11-12,14-17H2,1-4H3,(H,27,30)/t19-,22-,26-/m1/s1
InChIKeyQUYGJBLLXRIPDR-KCVHQNEMSA-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,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]acetate
CID 42533883
2-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethylamino]ethyl N-(2-methylphenyl)carbamate
CID 23328259
2-[(2-methylphenyl)carbamoyloxy]ethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 7372730
2-[cycloheptyl(methyl)amino]-N-(2-methylphenyl)acetamide
CID 16577693
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cycloheptylacetate
CID 114458340
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate
CID 2832696
1-cyclohexyl-1-methyl-3-(2-methylphenyl)urea
CID 5051501
3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
CID 917424
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate
CID 7437772

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]acetate?
The IUPAC name of [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]acetate (CID 23328262) is [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]acetate.
What is the SMILES notation for [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]acetate?
The canonical SMILES for [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]acetate is Cc1ccccc1NC(=O)N(CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C)C1CCCCC1.
What is the InChIKey of [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]acetate?
The InChIKey is QUYGJBLLXRIPDR-KCVHQNEMSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-18-10-8-9-13-21(18)27-24(30)28(20-11-6-5-7-12-20)17-23(29)31-22-16-19-14-15-26(22,4)25(19,2)3/h8-10,13,19-20,22H,5-7,11-12,14-17H2,1-4H3,(H,27,30)/t19-,22-,26-/m1/s1.
What are the key properties of [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]acetate?
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(2-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,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]acetate is sourced from PubChem (CID 23328262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).