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

C28H44N2O5S — CID 25075337

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

hex-5-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25075337) has the molecular formula C28H44N2O5S and a molecular weight of 520.74 g/mol. Its IUPAC name is hex-5-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-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: hex-5-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25075337
• Molecular Formula: C28H44N2O5S
• Molecular Weight: 520.74 g/mol
• Exact Mass: 520.30
• IUPAC Name: hex-5-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@H]1S3
• InChI: InChI=1S/C28H44N2O5S/c1-5-8-9-12-19-35-27(34)22-21-14-15-28(36-21)23(22)25(32)30(17-10-11-18-31)24(28)26(33)29(16-7-3)20(4)13-6-2/h5,7,20-24,31H,1,3,6,8-19H2,2,4H3/t20?,21-,22+,23+,24?,28?/m1/s1
• InChIKey: PYWMLLPTAXCVJZ-QMAJWLLZSA-N
• XLogP: 3.95
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.74
LogP ≤ 5	3.95
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 hex-5-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-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 hex-5-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25075337) is hex-5-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-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 hex-5-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-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 hex-5-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@H]1S3.

What is the InChIKey of hex-5-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-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 PYWMLLPTAXCVJZ-QMAJWLLZSA-N. The full InChI is InChI=1S/C28H44N2O5S/c1-5-8-9-12-19-35-27(34)22-21-14-15-28(36-21)23(22)25(32)30(17-10-11-18-31)24(28)26(33)29(16-7-3)20(4)13-6-2/h5,7,20-24,31H,1,3,6,8-19H2,2,4H3/t20?,21-,22+,23+,24?,28?/m1/s1.

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

hex-5-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-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 520.74 g/mol, XLogP of 3.95, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for hex-5-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-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 25075337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).