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

C28H42N2O5S — CID 25083297

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

pent-4-enyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25083297) has the molecular formula C28H42N2O5S and a molecular weight of 518.72 g/mol. Its IUPAC name is pent-4-enyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: pent-4-enyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25083297
• Molecular Formula: C28H42N2O5S
• Molecular Weight: 518.72 g/mol
• Exact Mass: 518.28
• IUPAC Name: pent-4-enyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@H]1S3
• InChI: InChI=1S/C28H42N2O5S/c1-3-5-11-19-35-27(34)22-21-14-15-28(36-21)23(22)25(32)30(17-9-10-18-31)24(28)26(33)29(16-4-2)20-12-7-6-8-13-20/h3-4,20-24,31H,1-2,5-19H2/t21-,22+,23+,24?,28?/m1/s1
• InChIKey: NXNIQLGMNMQLFT-TVRQESNRSA-N
• XLogP: 3.71
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.72
LogP ≤ 5	3.71
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 pent-4-enyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of pent-4-enyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25083297) is pent-4-enyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for pent-4-enyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@H]1S3.

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

The InChIKey is NXNIQLGMNMQLFT-TVRQESNRSA-N. The full InChI is InChI=1S/C28H42N2O5S/c1-3-5-11-19-35-27(34)22-21-14-15-28(36-21)23(22)25(32)30(17-9-10-18-31)24(28)26(33)29(16-4-2)20-12-7-6-8-13-20/h3-4,20-24,31H,1-2,5-19H2/t21-,22+,23+,24?,28?/m1/s1.

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

pent-4-enyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 518.72 g/mol, XLogP of 3.71, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25083297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).