pent-4-enyl (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C27H41BrN2O5S — CID 23895771

About pent-4-enyl (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

pent-4-enyl (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23895771) has the molecular formula C27H41BrN2O5S and a molecular weight of 585.61 g/mol. Its IUPAC name is pent-4-enyl (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: pent-4-enyl (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23895771
• Molecular Formula: C27H41BrN2O5S
• Molecular Weight: 585.61 g/mol
• Exact Mass: 584.19
• IUPAC Name: pent-4-enyl (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)C(C)C)N(CCCCCCO)C(=O)[C@H]13
• InChI: InChI=1S/C27H41BrN2O5S/c1-5-7-12-16-35-26(34)20-21-24(32)30(14-10-8-9-11-15-31)23(25(33)29(13-6-2)18(3)4)27(21)17-19(28)22(20)36-27/h5-6,18-23,31H,1-2,7-17H2,3-4H3/t19?,20-,21+,22-,23?,27?/m1/s1
• InChIKey: NJERJQLOIPOXDI-HSUZDRLVSA-N
• XLogP: 3.94
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	3.94
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 pent-4-enyl (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of pent-4-enyl (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23895771) is pent-4-enyl (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for pent-4-enyl (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)C(C)C)N(CCCCCCO)C(=O)[C@H]13.

What is the InChIKey of pent-4-enyl (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is NJERJQLOIPOXDI-HSUZDRLVSA-N. The full InChI is InChI=1S/C27H41BrN2O5S/c1-5-7-12-16-35-26(34)20-21-24(32)30(14-10-8-9-11-15-31)23(25(33)29(13-6-2)18(3)4)27(21)17-19(28)22(20)36-27/h5-6,18-23,31H,1-2,7-17H2,3-4H3/t19?,20-,21+,22-,23?,27?/m1/s1.

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

pent-4-enyl (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 585.61 g/mol, XLogP of 3.94, 15 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,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23895771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).