(5S,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-(2-hydroxyethyl)-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

C31H33BrN6O4S — CID 23754698

About (5S,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-(2-hydroxyethyl)-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)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-(2-hydroxyethyl)-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 23754698) has the molecular formula C31H33BrN6O4S and a molecular weight of 665.61 g/mol. Its IUPAC name is (5S,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-(2-hydroxyethyl)-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)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-(2-hydroxyethyl)-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: 23754698
• Molecular Formula: C31H33BrN6O4S
• Molecular Weight: 665.61 g/mol
• Exact Mass: 664.15
• IUPAC Name: (5S,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-(2-hydroxyethyl)-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(Cn1nnc2ccccc21)C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@@H]3SC12CC3Br
• InChI: InChI=1S/C31H33BrN6O4S/c1-3-14-35(19-38-23-13-9-8-12-22(23)33-34-38)30(42)27-31-18-21(32)26(43-31)24(25(31)29(41)37(27)16-17-39)28(40)36(15-4-2)20-10-6-5-7-11-20/h3-13,21,24-27,39H,1-2,14-19H2/t21?,24-,25+,26-,27?,31?/m1/s1
• InChIKey: YSDGZIXFLZFIEB-MBMPFUGBSA-N
• XLogP: 3.08
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.61
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-(2-hydroxyethyl)-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)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-(2-hydroxyethyl)-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 23754698) is (5S,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-(2-hydroxyethyl)-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)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-(2-hydroxyethyl)-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)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-(2-hydroxyethyl)-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(Cn1nnc2ccccc21)C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@@H]3SC12CC3Br.

What is the InChIKey of (5S,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-(2-hydroxyethyl)-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 YSDGZIXFLZFIEB-MBMPFUGBSA-N. The full InChI is InChI=1S/C31H33BrN6O4S/c1-3-14-35(19-38-23-13-9-8-12-22(23)33-34-38)30(42)27-31-18-21(32)26(43-31)24(25(31)29(41)37(27)16-17-39)28(40)36(15-4-2)20-10-6-5-7-11-20/h3-13,21,24-27,39H,1-2,14-19H2/t21?,24-,25+,26-,27?,31?/m1/s1.

What are the key properties of (5S,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-(2-hydroxyethyl)-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)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-(2-hydroxyethyl)-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 665.61 g/mol, XLogP of 3.08, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-(2-hydroxyethyl)-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 23754698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).