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

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

ethyl (5S,6S,7R)-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25089214) has the molecular formula C22H34N2O5S and a molecular weight of 438.59 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5S,6S,7R)-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	25089214
Molecular Formula	C22H34N2O5S
Molecular Weight	438.59 g/mol
Exact Mass	438.22
IUPAC Name	ethyl (5S,6S,7R)-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)NC3CCCCC3)C23CC[C@H]1S3
InChI	InChI=1S/C22H34N2O5S/c1-2-29-21(28)16-15-10-11-22(30-15)17(16)20(27)24(12-6-7-13-25)18(22)19(26)23-14-8-4-3-5-9-14/h14-18,25H,2-13H2,1H3,(H,23,26)/t15-,16+,17+,18?,22?/m1/s1
InChIKey	LLVZEZVPIGQYDX-QRQVBILGSA-N
XLogP	1.86
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.59
LogP ≤ 5	1.86
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-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6S,7R)-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25089214) is ethyl (5S,6S,7R)-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-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-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6S,7R)-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)NC3CCCCC3)C23CC[C@H]1S3.

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

The InChIKey is LLVZEZVPIGQYDX-QRQVBILGSA-N. The full InChI is InChI=1S/C22H34N2O5S/c1-2-29-21(28)16-15-10-11-22(30-15)17(16)20(27)24(12-6-7-13-25)18(22)19(26)23-14-8-4-3-5-9-14/h14-18,25H,2-13H2,1H3,(H,23,26)/t15-,16+,17+,18?,22?/m1/s1.

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

ethyl (5S,6S,7R)-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 438.59 g/mol, XLogP of 1.86, 8 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-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25089214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).