prop-2-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C30H40N2O5S — CID 23867598

About prop-2-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

prop-2-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23867598) has the molecular formula C30H40N2O5S and a molecular weight of 540.73 g/mol. Its IUPAC name is prop-2-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23867598
• Molecular Formula: C30H40N2O5S
• Molecular Weight: 540.73 g/mol
• Exact Mass: 540.27
• IUPAC Name: prop-2-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC[C@H]1S3
• InChI: InChI=1S/C30H40N2O5S/c1-7-14-31(25-19(5)10-9-11-20(25)6)28(35)26-30-13-12-22(38-30)23(29(36)37-15-8-2)24(30)27(34)32(26)21(17-33)16-18(3)4/h7-11,18,21-24,26,33H,1-2,12-17H2,3-6H3/t21-,22-,23+,24+,26?,30?/m1/s1
• InChIKey: SQRGUGAMYWPBMO-LYLKGQCHSA-N
• XLogP: 4.05
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	4.05
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-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23867598) is prop-2-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC[C@H]1S3.

What is the InChIKey of prop-2-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is SQRGUGAMYWPBMO-LYLKGQCHSA-N. The full InChI is InChI=1S/C30H40N2O5S/c1-7-14-31(25-19(5)10-9-11-20(25)6)28(35)26-30-13-12-22(38-30)23(29(36)37-15-8-2)24(30)27(34)32(26)21(17-33)16-18(3)4/h7-11,18,21-24,26,33H,1-2,12-17H2,3-6H3/t21-,22-,23+,24+,26?,30?/m1/s1.

What are the key properties of prop-2-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

prop-2-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 540.73 g/mol, XLogP of 4.05, 11 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-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23867598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).