[2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate

C26H35NO4S — CID 4591793

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate
SMILESCCc1ccc(C(=O)COC(=O)C(CCSC)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H35NO4S/c1-3-17-4-6-21(7-5-17)23(28)16-31-24(29)22(8-9-32-2)27-25(30)26-13-18-10-19(14-26)12-20(11-18)15-26/h4-7,18-20,22H,3,8-16H2,1-2H3,(H,27,30)
InChIKeyOCLZKYIGYFIDKF-UHFFFAOYSA-N
MW457.64 g/mol
LogP4.43
Rot. Bonds10

About [2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate

[2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate (PubChem CID 4591793) has the molecular formula C26H35NO4S and a molecular weight of 457.64 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate
PubChem CID4591793
Molecular FormulaC26H35NO4S
Molecular Weight457.64 g/mol
Exact Mass457.23
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate
SMILESCCc1ccc(C(=O)COC(=O)C(CCSC)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H35NO4S/c1-3-17-4-6-21(7-5-17)23(28)16-31-24(29)22(8-9-32-2)27-25(30)26-13-18-10-19(14-26)12-20(11-18)15-26/h4-7,18-20,22H,3,8-16H2,1-2H3,(H,27,30)
InChIKeyOCLZKYIGYFIDKF-UHFFFAOYSA-N
XLogP4.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate (CID 4591793) is [2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate is CCc1ccc(C(=O)COC(=O)C(CCSC)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate?
The InChIKey is OCLZKYIGYFIDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4S/c1-3-17-4-6-21(7-5-17)23(28)16-31-24(29)22(8-9-32-2)27-25(30)26-13-18-10-19(14-26)12-20(11-18)15-26/h4-7,18-20,22H,3,8-16H2,1-2H3,(H,27,30).
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate?
[2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate has a molecular weight of 457.64 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 4591793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).