hex-5-enyl (5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C34H39BrN2O5S — CID 23951650

About hex-5-enyl (5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23951650) has the molecular formula C34H39BrN2O5S and a molecular weight of 667.67 g/mol. Its IUPAC name is hex-5-enyl (5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: hex-5-enyl (5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23951650
• Molecular Formula: C34H39BrN2O5S
• Molecular Weight: 667.67 g/mol
• Exact Mass: 666.18
• IUPAC Name: hex-5-enyl (5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-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)Cc2ccccc2)N([C@H](CO)c2ccccc2)C(=O)[C@H]13
• InChI: InChI=1S/C34H39BrN2O5S/c1-3-5-6-13-19-42-33(41)27-28-31(39)37(26(22-38)24-16-11-8-12-17-24)30(34(28)20-25(35)29(27)43-34)32(40)36(18-4-2)21-23-14-9-7-10-15-23/h3-4,7-12,14-17,25-30,38H,1-2,5-6,13,18-22H2/t25?,26-,27-,28+,29-,30?,34?/m1/s1
• InChIKey: SQOQJKYUKOTNOK-RGDWVCRVSA-N
• XLogP: 5.30
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.67
LogP ≤ 5	5.30
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,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of hex-5-enyl (5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23951650) is hex-5-enyl (5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-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)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for hex-5-enyl (5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-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)Cc2ccccc2)N([C@H](CO)c2ccccc2)C(=O)[C@H]13.

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

The InChIKey is SQOQJKYUKOTNOK-RGDWVCRVSA-N. The full InChI is InChI=1S/C34H39BrN2O5S/c1-3-5-6-13-19-42-33(41)27-28-31(39)37(26(22-38)24-16-11-8-12-17-24)30(34(28)20-25(35)29(27)43-34)32(40)36(18-4-2)21-23-14-9-7-10-15-23/h3-4,7-12,14-17,25-30,38H,1-2,5-6,13,18-22H2/t25?,26-,27-,28+,29-,30?,34?/m1/s1.

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

hex-5-enyl (5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 667.67 g/mol, XLogP of 5.30, 14 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,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23951650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).