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

C32H33N3O5 — CID 23782686

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

(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23782686) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-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)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23782686
• Molecular Formula: C32H33N3O5
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.24
• IUPAC Name: (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: Cc1cccc(C)c1NC(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@H]3CCC12O3
• InChI: InChI=1S/C32H33N3O5/c1-19-10-9-11-20(2)27(19)34-30(38)28-32-17-16-24(40-32)25(29(37)33-22-14-7-4-8-15-22)26(32)31(39)35(28)23(18-36)21-12-5-3-6-13-21/h3-15,23-26,28,36H,16-18H2,1-2H3,(H,33,37)(H,34,38)/t23-,24+,25-,26+,28?,32?/m1/s1
• InChIKey: OVMLGVIGZJBDHF-GRBKHFDHSA-N
• XLogP: 3.99
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-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)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23782686) is (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-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)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-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)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is Cc1cccc(C)c1NC(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@H]3CCC12O3.

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

The InChIKey is OVMLGVIGZJBDHF-GRBKHFDHSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-19-10-9-11-20(2)27(19)34-30(38)28-32-17-16-24(40-32)25(29(37)33-22-14-7-4-8-15-22)26(32)31(39)35(28)23(18-36)21-12-5-3-6-13-21/h3-15,23-26,28,36H,16-18H2,1-2H3,(H,33,37)(H,34,38)/t23-,24+,25-,26+,28?,32?/m1/s1.

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

(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 539.63 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23782686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).