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

C26H32N2O5S — CID 23810962

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

prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23810962) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23810962
• Molecular Formula: C26H32N2O5S
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.20
• IUPAC Name: prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)Cc3ccccc3)C23S[C@@H]1CC3C
• InChI: InChI=1S/C26H32N2O5S/c1-4-11-27(16-18-9-7-6-8-10-18)24(31)22-26-17(3)15-19(34-26)20(25(32)33-14-5-2)21(26)23(30)28(22)12-13-29/h4-10,17,19-22,29H,1-2,11-16H2,3H3/t17?,19-,20+,21+,22?,26?/m1/s1
• InChIKey: JRGFGXUFUIOLFV-RGLMUJPESA-N
• XLogP: 2.26
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	2.26
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 prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23810962) is prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)Cc3ccccc3)C23S[C@@H]1CC3C.

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

The InChIKey is JRGFGXUFUIOLFV-RGLMUJPESA-N. The full InChI is InChI=1S/C26H32N2O5S/c1-4-11-27(16-18-9-7-6-8-10-18)24(31)22-26-17(3)15-19(34-26)20(25(32)33-14-5-2)21(26)23(30)28(22)12-13-29/h4-10,17,19-22,29H,1-2,11-16H2,3H3/t17?,19-,20+,21+,22?,26?/m1/s1.

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

prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 2.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23810962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).