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

C34H37N3O5 — CID 23840548

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

(5R,6R,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-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 23840548) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is (5R,6R,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-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,6R,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-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: 23840548
• Molecular Formula: C34H37N3O5
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.27
• IUPAC Name: (5R,6R,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: Cc1cccc(C)c1NC(=O)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3CCC12O3
• InChI: InChI=1S/C34H37N3O5/c1-21-10-9-11-22(2)29(21)36-32(40)30-34-17-16-26(42-34)27(31(39)35-19-24-14-7-4-8-15-24)28(34)33(41)37(30)25(20-38)18-23-12-5-3-6-13-23/h3-15,25-28,30,38H,16-20H2,1-2H3,(H,35,39)(H,36,40)/t25-,26-,27+,28+,30?,34?/m1/s1
• InChIKey: SLJMDMZJUTTYFI-XGAJJOSLSA-N
• XLogP: 3.54
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-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,6R,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23840548) is (5R,6R,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-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,6R,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-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,6R,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is Cc1cccc(C)c1NC(=O)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3CCC12O3.

What is the InChIKey of (5R,6R,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-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 SLJMDMZJUTTYFI-XGAJJOSLSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-21-10-9-11-22(2)29(21)36-32(40)30-34-17-16-26(42-34)27(31(39)35-19-24-14-7-4-8-15-24)28(34)33(41)37(30)25(20-38)18-23-12-5-3-6-13-23/h3-15,25-28,30,38H,16-20H2,1-2H3,(H,35,39)(H,36,40)/t25-,26-,27+,28+,30?,34?/m1/s1.

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

(5R,6R,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-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 567.69 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-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 23840548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).