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

C26H32N2O6S — CID 23895798

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

prop-2-enyl (5S,6S,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23895798) has the molecular formula C26H32N2O6S and a molecular weight of 500.62 g/mol. Its IUPAC name is prop-2-enyl (5S,6S,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23895798
• Molecular Formula: C26H32N2O6S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.20
• IUPAC Name: prop-2-enyl (5S,6S,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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)c3ccc(OC)cc3)C23S[C@@H]1CC3C
• InChI: InChI=1S/C26H32N2O6S/c1-5-11-27(17-7-9-18(33-4)10-8-17)24(31)22-26-16(3)15-19(35-26)20(25(32)34-14-6-2)21(26)23(30)28(22)12-13-29/h5-10,16,19-22,29H,1-2,11-15H2,3-4H3/t16?,19-,20+,21+,22?,26?/m1/s1
• InChIKey: OPKLUJCXIAIVSB-ICKYPPGESA-N
• XLogP: 2.27
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23895798) is prop-2-enyl (5S,6S,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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)c3ccc(OC)cc3)C23S[C@@H]1CC3C.

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

The InChIKey is OPKLUJCXIAIVSB-ICKYPPGESA-N. The full InChI is InChI=1S/C26H32N2O6S/c1-5-11-27(17-7-9-18(33-4)10-8-17)24(31)22-26-16(3)15-19(35-26)20(25(32)34-14-6-2)21(26)23(30)28(22)12-13-29/h5-10,16,19-22,29H,1-2,11-15H2,3-4H3/t16?,19-,20+,21+,22?,26?/m1/s1.

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

prop-2-enyl (5S,6S,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 500.62 g/mol, XLogP of 2.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S,6S,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23895798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).