(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C36H44N6O5S — CID 23841425

About (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23841425) has the molecular formula C36H44N6O5S and a molecular weight of 672.85 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-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,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23841425
• Molecular Formula: C36H44N6O5S
• Molecular Weight: 672.85 g/mol
• Exact Mass: 672.31
• IUPAC Name: (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-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(CCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@@H]3CC(C)C12S3
• InChI: InChI=1S/C36H44N6O5S/c1-5-18-39(23-42-28-13-9-8-12-27(28)37-38-42)35(46)32-36-24(4)22-29(48-36)30(31(36)34(45)41(32)20-10-11-21-43)33(44)40(19-6-2)25-14-16-26(17-15-25)47-7-3/h5-6,8-9,12-17,24,29-32,43H,1-2,7,10-11,18-23H2,3-4H3/t24?,29-,30+,31-,32?,36?/m0/s1
• InChIKey: BNMNGDSWPOBISA-JBLKMCEOSA-N
• XLogP: 4.13
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.85
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-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,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23841425) is (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-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,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-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,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-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(CCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@@H]3CC(C)C12S3.

What is the InChIKey of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is BNMNGDSWPOBISA-JBLKMCEOSA-N. The full InChI is InChI=1S/C36H44N6O5S/c1-5-18-39(23-42-28-13-9-8-12-27(28)37-38-42)35(46)32-36-24(4)22-29(48-36)30(31(36)34(45)41(32)20-10-11-21-43)33(44)40(19-6-2)25-14-16-26(17-15-25)47-7-3/h5-6,8-9,12-17,24,29-32,43H,1-2,7,10-11,18-23H2,3-4H3/t24?,29-,30+,31-,32?,36?/m0/s1.

What are the key properties of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-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 672.85 g/mol, XLogP of 4.13, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-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 23841425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).