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

C30H48N2O5S — CID 25078997

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

hex-5-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25078997) has the molecular formula C30H48N2O5S and a molecular weight of 548.79 g/mol. Its IUPAC name is hex-5-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: hex-5-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25078997
• Molecular Formula: C30H48N2O5S
• Molecular Weight: 548.79 g/mol
• Exact Mass: 548.33
• IUPAC Name: hex-5-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)CCCC)C23S[C@@H]1CC3C
• InChI: InChI=1S/C30H48N2O5S/c1-5-8-10-15-20-37-29(36)24-23-21-22(4)30(38-23)25(24)27(34)32(18-13-11-12-14-19-33)26(30)28(35)31(16-7-3)17-9-6-2/h5,7,22-26,33H,1,3,6,8-21H2,2,4H3/t22?,23-,24+,25+,26?,30?/m1/s1
• InChIKey: HRPNSMFZVIEIJH-HCAJYVOFSA-N
• XLogP: 4.59
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.79
LogP ≤ 5	4.59
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)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of hex-5-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25078997) is hex-5-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for hex-5-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)CCCC)C23S[C@@H]1CC3C.

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

The InChIKey is HRPNSMFZVIEIJH-HCAJYVOFSA-N. The full InChI is InChI=1S/C30H48N2O5S/c1-5-8-10-15-20-37-29(36)24-23-21-22(4)30(38-23)25(24)27(34)32(18-13-11-12-14-19-33)26(30)28(35)31(16-7-3)17-9-6-2/h5,7,22-26,33H,1,3,6,8-21H2,2,4H3/t22?,23-,24+,25+,26?,30?/m1/s1.

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

hex-5-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 548.79 g/mol, XLogP of 4.59, 18 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)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25078997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).