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

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

ethyl (5S,6S,7R)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23894667) has the molecular formula C23H38N2O5S and a molecular weight of 454.63 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5S,6S,7R)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23894667
Molecular Formula	C23H38N2O5S
Molecular Weight	454.63 g/mol
Exact Mass	454.25
IUPAC Name	ethyl (5S,6S,7R)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	CCCCNC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(C)CCC12S3
InChI	InChI=1S/C23H38N2O5S/c1-4-6-13-24-19(27)18-23-12-11-22(3,31-23)17(21(29)30-5-2)16(23)20(28)25(18)14-9-7-8-10-15-26/h16-18,26H,4-15H2,1-3H3,(H,24,27)/t16-,17-,18?,22+,23?/m0/s1
InChIKey	MAESDFDZUQDXNM-DGJWLCLJSA-N
XLogP	2.50
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.63
LogP ≤ 5	2.50
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)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6S,7R)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23894667) is ethyl (5S,6S,7R)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5S,6S,7R)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCCCNC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(C)CCC12S3.

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

The InChIKey is MAESDFDZUQDXNM-DGJWLCLJSA-N. The full InChI is InChI=1S/C23H38N2O5S/c1-4-6-13-24-19(27)18-23-12-11-22(3,31-23)17(21(29)30-5-2)16(23)20(28)25(18)14-9-7-8-10-15-26/h16-18,26H,4-15H2,1-3H3,(H,24,27)/t16-,17-,18?,22+,23?/m0/s1.

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

ethyl (5S,6S,7R)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 454.63 g/mol, XLogP of 2.50, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7R)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23894667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).