(5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C33H38BrN3O5S — CID 23841702

About (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23841702) has the molecular formula C33H38BrN3O5S and a molecular weight of 668.65 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23841702
• Molecular Formula: C33H38BrN3O5S
• Molecular Weight: 668.65 g/mol
• Exact Mass: 667.17
• IUPAC Name: (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@@H]3SC12CC3Br)c1ccc(OC)cc1
• InChI: InChI=1S/C33H38BrN3O5S/c1-4-17-35(22-11-7-6-8-12-22)30(39)26-27-31(40)37(19-9-10-20-38)29(33(27)21-25(34)28(26)43-33)32(41)36(18-5-2)23-13-15-24(42-3)16-14-23/h4-8,11-16,25-29,38H,1-2,9-10,17-21H2,3H3/t25?,26-,27+,28-,29?,33?/m1/s1
• InChIKey: IJGOOOGCQIRRHZ-WJVKNVMSSA-N
• XLogP: 4.67
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.65
LogP ≤ 5	4.67
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 (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23841702) is (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@@H]3SC12CC3Br)c1ccc(OC)cc1.

What is the InChIKey of (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is IJGOOOGCQIRRHZ-WJVKNVMSSA-N. The full InChI is InChI=1S/C33H38BrN3O5S/c1-4-17-35(22-11-7-6-8-12-22)30(39)26-27-31(40)37(19-9-10-20-38)29(33(27)21-25(34)28(26)43-33)32(41)36(18-5-2)23-13-15-24(42-3)16-14-23/h4-8,11-16,25-29,38H,1-2,9-10,17-21H2,3H3/t25?,26-,27+,28-,29?,33?/m1/s1.

What are the key properties of (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 668.65 g/mol, XLogP of 4.67, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23841702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).