ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25078868) has the molecular formula C22H36N2O5S and a molecular weight of 440.61 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	25078868
Molecular Formula	C22H36N2O5S
Molecular Weight	440.61 g/mol
Exact Mass	440.23
IUPAC Name	ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	CCCCCNC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CC(C)C12S3
InChI	InChI=1S/C22H36N2O5S/c1-4-6-7-10-23-19(26)18-22-14(3)13-15(30-22)16(21(28)29-5-2)17(22)20(27)24(18)11-8-9-12-25/h14-18,25H,4-13H2,1-3H3,(H,23,26)/t14?,15-,16+,17+,18?,22?/m1/s1
InChIKey	GDARZRYSOWHZOF-DGTUHJFCSA-N
XLogP	1.97
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.61
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25078868) is ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCCCCNC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CC(C)C12S3.

What is the InChIKey of ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is GDARZRYSOWHZOF-DGTUHJFCSA-N. The full InChI is InChI=1S/C22H36N2O5S/c1-4-6-7-10-23-19(26)18-22-14(3)13-15(30-22)16(21(28)29-5-2)17(22)20(27)24(18)11-8-9-12-25/h14-18,25H,4-13H2,1-3H3,(H,23,26)/t14?,15-,16+,17+,18?,22?/m1/s1.

What are the key properties of ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 440.61 g/mol, XLogP of 1.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25078868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).