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

C26H40N2O5S — CID 25080538

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

prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25080538) has the molecular formula C26H40N2O5S and a molecular weight of 492.68 g/mol. Its IUPAC name is prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25080538
• Molecular Formula: C26H40N2O5S
• Molecular Weight: 492.68 g/mol
• Exact Mass: 492.27
• IUPAC Name: prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)C(C)CCC)N(CCCCO)C(=O)[C@H]13
• InChI: InChI=1S/C26H40N2O5S/c1-6-11-18(5)27(12-7-2)24(31)22-26-17(4)16-19(34-26)20(25(32)33-15-8-3)21(26)23(30)28(22)13-9-10-14-29/h7-8,17-22,29H,2-3,6,9-16H2,1,4-5H3/t17?,18?,19-,20+,21-,22?,26?/m0/s1
• InChIKey: LKUOYNCXEFQXFT-UYPGWFBRSA-N
• XLogP: 3.03
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.68
LogP ≤ 5	3.03
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 prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25080538) is prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)C(C)CCC)N(CCCCO)C(=O)[C@H]13.

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

The InChIKey is LKUOYNCXEFQXFT-UYPGWFBRSA-N. The full InChI is InChI=1S/C26H40N2O5S/c1-6-11-18(5)27(12-7-2)24(31)22-26-17(4)16-19(34-26)20(25(32)33-15-8-3)21(26)23(30)28(22)13-9-10-14-29/h7-8,17-22,29H,2-3,6,9-16H2,1,4-5H3/t17?,18?,19-,20+,21-,22?,26?/m0/s1.

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

prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 492.68 g/mol, XLogP of 3.03, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25080538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).