ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25075055) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	25075055
Molecular Formula	C23H34N2O5S
Molecular Weight	450.60 g/mol
Exact Mass	450.22
IUPAC Name	ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CCC12S3)C1CCCCC1
InChI	InChI=1S/C23H34N2O5S/c1-3-12-24(15-8-6-5-7-9-15)21(28)19-23-11-10-16(31-23)17(22(29)30-4-2)18(23)20(27)25(19)13-14-26/h3,15-19,26H,1,4-14H2,2H3/t16-,17+,18-,19?,23?/m0/s1
InChIKey	LTOBCMSOEUKFOW-MQEWTYCZSA-N
XLogP	1.98
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.60
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25075055) is ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CCC12S3)C1CCCCC1.

What is the InChIKey of ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is LTOBCMSOEUKFOW-MQEWTYCZSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-3-12-24(15-8-6-5-7-9-15)21(28)19-23-11-10-16(31-23)17(22(29)30-4-2)18(23)20(27)25(19)13-14-26/h3,15-19,26H,1,4-14H2,2H3/t16-,17+,18-,19?,23?/m0/s1.

What are the key properties of ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 450.60 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25075055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).