hex-5-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C28H42BrN3O6S — CID 23923795

About hex-5-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23923795) has the molecular formula C28H42BrN3O6S and a molecular weight of 628.63 g/mol. Its IUPAC name is hex-5-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: hex-5-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23923795
• Molecular Formula: C28H42BrN3O6S
• Molecular Weight: 628.63 g/mol
• Exact Mass: 627.20
• IUPAC Name: hex-5-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCCCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)CCN2CCOCC2)N([C@H](C)CO)C(=O)[C@H]13
• InChI: InChI=1S/C28H42BrN3O6S/c1-4-6-7-8-14-38-27(36)21-22-25(34)32(19(3)18-33)24(28(22)17-20(29)23(21)39-28)26(35)31(9-5-2)11-10-30-12-15-37-16-13-30/h4-5,19-24,33H,1-2,6-18H2,3H3/t19-,20?,21-,22+,23-,24?,28?/m1/s1
• InChIKey: CBSIQYMRWUMNMF-HACJYVRDSA-N
• XLogP: 2.08
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.63
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of hex-5-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23923795) is hex-5-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for hex-5-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)CCN2CCOCC2)N([C@H](C)CO)C(=O)[C@H]13.

What is the InChIKey of hex-5-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is CBSIQYMRWUMNMF-HACJYVRDSA-N. The full InChI is InChI=1S/C28H42BrN3O6S/c1-4-6-7-8-14-38-27(36)21-22-25(34)32(19(3)18-33)24(28(22)17-20(29)23(21)39-28)26(35)31(9-5-2)11-10-30-12-15-37-16-13-30/h4-5,19-24,33H,1-2,6-18H2,3H3/t19-,20?,21-,22+,23-,24?,28?/m1/s1.

What are the key properties of hex-5-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

hex-5-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 628.63 g/mol, XLogP of 2.08, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hex-5-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23923795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).