ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C31H32N2O6 — CID 23780637

About ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23780637) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23780637
• Molecular Formula: C31H32N2O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.23
• IUPAC Name: ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)Nc3ccc4ccccc4c3)C23CC[C@H]1O3
• InChI: InChI=1S/C31H32N2O6/c1-2-38-30(37)25-24-14-15-31(39-24)26(25)29(36)33(23(18-34)16-19-8-4-3-5-9-19)27(31)28(35)32-22-13-12-20-10-6-7-11-21(20)17-22/h3-13,17,23-27,34H,2,14-16,18H2,1H3,(H,32,35)/t23-,24-,25+,26+,27?,31?/m1/s1
• InChIKey: KHEZEPMTSQDBHI-XNKHWRGYSA-N
• XLogP: 3.32
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23780637) is ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)Nc3ccc4ccccc4c3)C23CC[C@H]1O3.

What is the InChIKey of ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is KHEZEPMTSQDBHI-XNKHWRGYSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-2-38-30(37)25-24-14-15-31(39-24)26(25)29(36)33(23(18-34)16-19-8-4-3-5-9-19)27(31)28(35)32-22-13-12-20-10-6-7-11-21(20)17-22/h3-13,17,23-27,34H,2,14-16,18H2,1H3,(H,32,35)/t23-,24-,25+,26+,27?,31?/m1/s1.

What are the key properties of ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23780637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).