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

C26H34N2O5S — CID 23809863

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

ethyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23809863) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23809863
• Molecular Formula: C26H34N2O5S
• Molecular Weight: 486.63 g/mol
• Exact Mass: 486.22
• IUPAC Name: ethyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(Cc1ccccc1)C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CCC12S3
• InChI: InChI=1S/C26H34N2O5S/c1-3-14-27(17-18-10-6-5-7-11-18)24(31)22-26-13-12-19(34-26)20(25(32)33-4-2)21(26)23(30)28(22)15-8-9-16-29/h3,5-7,10-11,19-22,29H,1,4,8-9,12-17H2,2H3/t19-,20+,21-,22?,26?/m0/s1
• InChIKey: XQJRHWZFXLMBBC-ZWADRTAASA-N
• XLogP: 2.63
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.63
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23809863) is ethyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-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,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(Cc1ccccc1)C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CCC12S3.

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

The InChIKey is XQJRHWZFXLMBBC-ZWADRTAASA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-3-14-27(17-18-10-6-5-7-11-18)24(31)22-26-13-12-19(34-26)20(25(32)33-4-2)21(26)23(30)28(22)15-8-9-16-29/h3,5-7,10-11,19-22,29H,1,4,8-9,12-17H2,2H3/t19-,20+,21-,22?,26?/m0/s1.

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

ethyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 486.63 g/mol, XLogP of 2.63, 11 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-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23809863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).