(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C30H37N3O5S — CID 23783610

About (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23783610) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-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-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23783610
• Molecular Formula: C30H37N3O5S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.25
• IUPAC Name: (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-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(CCCO)C(C(=O)Nc4cc(C)ccc4C)C34CC[C@@]2(C)S4)cc1
• InChI: InChI=1S/C30H37N3O5S/c1-5-38-21-11-9-20(10-12-21)31-26(35)23-24-28(37)33(15-6-16-34)25(30(24)14-13-29(23,4)39-30)27(36)32-22-17-18(2)7-8-19(22)3/h7-12,17,23-25,34H,5-6,13-16H2,1-4H3,(H,31,35)(H,32,36)/t23-,24-,25?,29+,30?/m0/s1
• InChIKey: RVISJHWAMXCDPK-JHEDDYHUSA-N
• XLogP: 4.14
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-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-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23783610) is (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-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-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-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-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-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(CCCO)C(C(=O)Nc4cc(C)ccc4C)C34CC[C@@]2(C)S4)cc1.

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

The InChIKey is RVISJHWAMXCDPK-JHEDDYHUSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-5-38-21-11-9-20(10-12-21)31-26(35)23-24-28(37)33(15-6-16-34)25(30(24)14-13-29(23,4)39-30)27(36)32-22-17-18(2)7-8-19(22)3/h7-12,17,23-25,34H,5-6,13-16H2,1-4H3,(H,31,35)(H,32,36)/t23-,24-,25?,29+,30?/m0/s1.

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

(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 551.71 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23783610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).