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

C36H41N3O5 — CID 23782461

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

(5R,6S,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23782461) has the molecular formula C36H41N3O5 and a molecular weight of 595.74 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23782461
• Molecular Formula: C36H41N3O5
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.30
• IUPAC Name: (5R,6S,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC[C@@]12CCC3(O1)C(C(=O)Nc1c(C)cccc1C)N([C@@H](CO)Cc1ccccc1)C(=O)[C@@H]3[C@@H]2C(=O)NCc1ccccc1
• InChI: InChI=1S/C36H41N3O5/c1-4-35-18-19-36(44-35)29(28(35)32(41)37-21-26-16-9-6-10-17-26)34(43)39(27(22-40)20-25-14-7-5-8-15-25)31(36)33(42)38-30-23(2)12-11-13-24(30)3/h5-17,27-29,31,40H,4,18-22H2,1-3H3,(H,37,41)(H,38,42)/t27-,28-,29+,31?,35+,36?/m1/s1
• InChIKey: ROKWEIRLOBWVDE-LPOWSQFRSA-N
• XLogP: 4.32
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5R,6S,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23782461) is (5R,6S,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5R,6S,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC[C@@]12CCC3(O1)C(C(=O)Nc1c(C)cccc1C)N([C@@H](CO)Cc1ccccc1)C(=O)[C@@H]3[C@@H]2C(=O)NCc1ccccc1.

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

The InChIKey is ROKWEIRLOBWVDE-LPOWSQFRSA-N. The full InChI is InChI=1S/C36H41N3O5/c1-4-35-18-19-36(44-35)29(28(35)32(41)37-21-26-16-9-6-10-17-26)34(43)39(27(22-40)20-25-14-7-5-8-15-25)31(36)33(42)38-30-23(2)12-11-13-24(30)3/h5-17,27-29,31,40H,4,18-22H2,1-3H3,(H,37,41)(H,38,42)/t27-,28-,29+,31?,35+,36?/m1/s1.

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

(5R,6S,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 595.74 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23782461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).