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

C23H30N2O5S — CID 23780814

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

ethyl (5S,6R,7S)-2-(benzylcarbamoyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23780814) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-2-(benzylcarbamoyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6R,7S)-2-(benzylcarbamoyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23780814
• Molecular Formula: C23H30N2O5S
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.19
• IUPAC Name: ethyl (5S,6R,7S)-2-(benzylcarbamoyl)-3-(3-hydroxypropyl)-7-methyl-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(CCCO)C(C(=O)NCc3ccccc3)C23CC[C@]1(C)S3
• InChI: InChI=1S/C23H30N2O5S/c1-3-30-21(29)17-16-20(28)25(12-7-13-26)18(23(16)11-10-22(17,2)31-23)19(27)24-14-15-8-5-4-6-9-15/h4-6,8-9,16-18,26H,3,7,10-14H2,1-2H3,(H,24,27)/t16-,17+,18?,22-,23?/m0/s1
• InChIKey: YEGWAOPDPBCVJD-FHCFOQHQSA-N
• XLogP: 1.73
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.57
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (5S,6R,7S)-2-(benzylcarbamoyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23780814) is ethyl (5S,6R,7S)-2-(benzylcarbamoyl)-3-(3-hydroxypropyl)-7-methyl-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-(benzylcarbamoyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6R,7S)-2-(benzylcarbamoyl)-3-(3-hydroxypropyl)-7-methyl-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(CCCO)C(C(=O)NCc3ccccc3)C23CC[C@]1(C)S3.

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

The InChIKey is YEGWAOPDPBCVJD-FHCFOQHQSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-3-30-21(29)17-16-20(28)25(12-7-13-26)18(23(16)11-10-22(17,2)31-23)19(27)24-14-15-8-5-4-6-9-15/h4-6,8-9,16-18,26H,3,7,10-14H2,1-2H3,(H,24,27)/t16-,17+,18?,22-,23?/m0/s1.

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

ethyl (5S,6R,7S)-2-(benzylcarbamoyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 446.57 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6R,7S)-2-(benzylcarbamoyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23780814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).