ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C22H34N2O5S — CID 25089236

About ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25089236) has the molecular formula C22H34N2O5S and a molecular weight of 438.59 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25089236
• Molecular Formula: C22H34N2O5S
• Molecular Weight: 438.59 g/mol
• Exact Mass: 438.22
• IUPAC Name: ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(C(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CC(C)C12S3)C(C)C
• InChI: InChI=1S/C22H34N2O5S/c1-6-9-23(13(3)4)20(27)18-22-14(5)12-15(30-22)16(21(28)29-7-2)17(22)19(26)24(18)10-8-11-25/h6,13-18,25H,1,7-12H2,2-5H3/t14?,15-,16+,17-,18?,22?/m0/s1
• InChIKey: AWHFQGIRJTVUFC-VUJOGALZSA-N
• XLogP: 1.69
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.59
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25089236) is ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CC(C)C12S3)C(C)C.

What is the InChIKey of ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is AWHFQGIRJTVUFC-VUJOGALZSA-N. The full InChI is InChI=1S/C22H34N2O5S/c1-6-9-23(13(3)4)20(27)18-22-14(5)12-15(30-22)16(21(28)29-7-2)17(22)19(26)24(18)10-8-11-25/h6,13-18,25H,1,7-12H2,2-5H3/t14?,15-,16+,17-,18?,22?/m0/s1.

What are the key properties of ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 438.59 g/mol, XLogP of 1.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25089236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).