(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C36H41N3O6 — CID 23782685

About (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23782685) has the molecular formula C36H41N3O6 and a molecular weight of 611.74 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23782685
• Molecular Formula: C36H41N3O6
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.30
• IUPAC Name: (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N([C@H](CO)c4ccccc4)C(C(=O)Nc4c(C)cccc4C)C34CC[C@]2(CC)O4)cc1
• InChI: InChI=1S/C36H41N3O6/c1-5-35-19-20-36(45-35)29(28(35)32(41)37-25-15-17-26(18-16-25)44-6-2)34(43)39(27(21-40)24-13-8-7-9-14-24)31(36)33(42)38-30-22(3)11-10-12-23(30)4/h7-18,27-29,31,40H,5-6,19-21H2,1-4H3,(H,37,41)(H,38,42)/t27-,28-,29+,31?,35+,36?/m1/s1
• InChIKey: FVEFVJVVKVMZGM-LPOWSQFRSA-N
• XLogP: 5.17
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23782685) is (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N([C@H](CO)c4ccccc4)C(C(=O)Nc4c(C)cccc4C)C34CC[C@]2(CC)O4)cc1.

What is the InChIKey of (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is FVEFVJVVKVMZGM-LPOWSQFRSA-N. The full InChI is InChI=1S/C36H41N3O6/c1-5-35-19-20-36(45-35)29(28(35)32(41)37-25-15-17-26(18-16-25)44-6-2)34(43)39(27(21-40)24-13-8-7-9-14-24)31(36)33(42)38-30-22(3)11-10-12-23(30)4/h7-18,27-29,31,40H,5-6,19-21H2,1-4H3,(H,37,41)(H,38,42)/t27-,28-,29+,31?,35+,36?/m1/s1.

What are the key properties of (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 611.74 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23782685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).