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

C26H36N2O6 — CID 23866593

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

ethyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23866593) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23866593
• Molecular Formula: C26H36N2O6
• Molecular Weight: 472.58 g/mol
• Exact Mass: 472.26
• IUPAC Name: ethyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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)CC(C)C)C(C(=O)Nc3c(C)cccc3C)C23CC[C@H]1O3
• InChI: InChI=1S/C26H36N2O6/c1-6-33-25(32)19-18-10-11-26(34-18)20(19)24(31)28(17(13-29)12-14(2)3)22(26)23(30)27-21-15(4)8-7-9-16(21)5/h7-9,14,17-20,22,29H,6,10-13H2,1-5H3,(H,27,30)/t17-,18-,19+,20+,22?,26?/m1/s1
• InChIKey: ZCNNYFZKMWUFQP-MJIRAMFJSA-N
• XLogP: 2.59
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.58
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23866593) is ethyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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)CC(C)C)C(C(=O)Nc3c(C)cccc3C)C23CC[C@H]1O3.

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

The InChIKey is ZCNNYFZKMWUFQP-MJIRAMFJSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-6-33-25(32)19-18-10-11-26(34-18)20(19)24(31)28(17(13-29)12-14(2)3)22(26)23(30)27-21-15(4)8-7-9-16(21)5/h7-9,14,17-20,22,29H,6,10-13H2,1-5H3,(H,27,30)/t17-,18-,19+,20+,22?,26?/m1/s1.

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

ethyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 472.58 g/mol, XLogP of 2.59, 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)-2-[(2,6-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23866593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).