hex-5-enyl (5S,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C30H39BrN2O5S — CID 23867744

About hex-5-enyl (5S,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5S,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23867744) has the molecular formula C30H39BrN2O5S and a molecular weight of 619.62 g/mol. Its IUPAC name is hex-5-enyl (5S,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: hex-5-enyl (5S,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23867744
• Molecular Formula: C30H39BrN2O5S
• Molecular Weight: 619.62 g/mol
• Exact Mass: 618.18
• IUPAC Name: hex-5-enyl (5S,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-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(CCCCO)C(C(=O)N(CC=C)Cc3ccccc3)C23CC(Br)[C@@H]1S3
• InChI: InChI=1S/C30H39BrN2O5S/c1-3-5-6-12-18-38-29(37)23-24-27(35)33(16-10-11-17-34)26(30(24)19-22(31)25(23)39-30)28(36)32(15-4-2)20-21-13-8-7-9-14-21/h3-4,7-9,13-14,22-26,34H,1-2,5-6,10-12,15-20H2/t22?,23-,24-,25-,26?,30?/m0/s1
• InChIKey: VXCPYCBZTDMABU-DVMXDDCXSA-N
• XLogP: 4.34
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.62
LogP ≤ 5	4.34
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hex-5-enyl (5S,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of hex-5-enyl (5S,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23867744) is hex-5-enyl (5S,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for hex-5-enyl (5S,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for hex-5-enyl (5S,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-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(CCCCO)C(C(=O)N(CC=C)Cc3ccccc3)C23CC(Br)[C@@H]1S3.

What is the InChIKey of hex-5-enyl (5S,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is VXCPYCBZTDMABU-DVMXDDCXSA-N. The full InChI is InChI=1S/C30H39BrN2O5S/c1-3-5-6-12-18-38-29(37)23-24-27(35)33(16-10-11-17-34)26(30(24)19-22(31)25(23)39-30)28(36)32(15-4-2)20-21-13-8-7-9-14-21/h3-4,7-9,13-14,22-26,34H,1-2,5-6,10-12,15-20H2/t22?,23-,24-,25-,26?,30?/m0/s1.

What are the key properties of hex-5-enyl (5S,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

hex-5-enyl (5S,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 619.62 g/mol, XLogP of 4.34, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for hex-5-enyl (5S,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23867744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).