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

C31H38N6O5S — CID 23784088

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

(5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23784088) has the molecular formula C31H38N6O5S and a molecular weight of 606.75 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-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)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23784088
• Molecular Formula: C31H38N6O5S
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.26
• IUPAC Name: (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCCCCO)C(C(=O)NCn4nnc5ccccc54)C34S[C@@H]2CC4C)cc1
• InChI: InChI=1S/C31H38N6O5S/c1-3-42-21-13-11-20(12-14-21)33-28(39)25-24-17-19(2)31(43-24)26(25)30(41)36(15-7-4-8-16-38)27(31)29(40)32-18-37-23-10-6-5-9-22(23)34-35-37/h5-6,9-14,19,24-27,38H,3-4,7-8,15-18H2,1-2H3,(H,32,40)(H,33,39)/t19?,24-,25+,26+,27?,31?/m1/s1
• InChIKey: FNSBREDDQRUKPR-NCBQPTDYSA-N
• XLogP: 3.04
• TPSA: 138.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-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)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23784088) is (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-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)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-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)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCCCCO)C(C(=O)NCn4nnc5ccccc54)C34S[C@@H]2CC4C)cc1.

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

The InChIKey is FNSBREDDQRUKPR-NCBQPTDYSA-N. The full InChI is InChI=1S/C31H38N6O5S/c1-3-42-21-13-11-20(12-14-21)33-28(39)25-24-17-19(2)31(43-24)26(25)30(41)36(15-7-4-8-16-38)27(31)29(40)32-18-37-23-10-6-5-9-22(23)34-35-37/h5-6,9-14,19,24-27,38H,3-4,7-8,15-18H2,1-2H3,(H,32,40)(H,33,39)/t19?,24-,25+,26+,27?,31?/m1/s1.

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

(5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 606.75 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23784088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).