(5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-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

C31H34N6O4S — CID 23869339

About (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-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,7R)-2-N-(benzotriazol-1-ylmethyl)-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 23869339) has the molecular formula C31H34N6O4S and a molecular weight of 586.72 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-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,7R)-2-N-(benzotriazol-1-ylmethyl)-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: 23869339
• Molecular Formula: C31H34N6O4S
• Molecular Weight: 586.72 g/mol
• Exact Mass: 586.24
• IUPAC Name: (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-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]3CCC12S3
• InChI: InChI=1S/C31H34N6O4S/c1-3-16-34(20-37-23-13-9-8-12-22(23)32-33-37)30(41)27-31-15-14-24(42-31)25(26(31)29(40)36(27)18-19-38)28(39)35(17-4-2)21-10-6-5-7-11-21/h3-13,24-27,38H,1-2,14-20H2/t24-,25+,26+,27?,31?/m1/s1
• InChIKey: JSXVCAXPFPNIGP-JTDNIMPLSA-N
• XLogP: 2.71
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.72
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-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,7R)-2-N-(benzotriazol-1-ylmethyl)-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 23869339) is (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-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,7R)-2-N-(benzotriazol-1-ylmethyl)-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,7R)-2-N-(benzotriazol-1-ylmethyl)-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]3CCC12S3.

What is the InChIKey of (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-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 JSXVCAXPFPNIGP-JTDNIMPLSA-N. The full InChI is InChI=1S/C31H34N6O4S/c1-3-16-34(20-37-23-13-9-8-12-22(23)32-33-37)30(41)27-31-15-14-24(42-31)25(26(31)29(40)36(27)18-19-38)28(39)35(17-4-2)21-10-6-5-7-11-21/h3-13,24-27,38H,1-2,14-20H2/t24-,25+,26+,27?,31?/m1/s1.

What are the key properties of (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-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,7R)-2-N-(benzotriazol-1-ylmethyl)-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 586.72 g/mol, XLogP of 2.71, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-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 23869339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).