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

C26H42N2O6 — CID 23894446

About ethyl (5R,6R,7R)-2-(cyclohexylcarbamoyl)-7-ethyl-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-(cyclohexylcarbamoyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23894446) has the molecular formula C26H42N2O6 and a molecular weight of 478.63 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-2-(cyclohexylcarbamoyl)-7-ethyl-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-(cyclohexylcarbamoyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23894446
• Molecular Formula: C26H42N2O6
• Molecular Weight: 478.63 g/mol
• Exact Mass: 478.30
• IUPAC Name: ethyl (5R,6R,7R)-2-(cyclohexylcarbamoyl)-7-ethyl-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)NC3CCCCC3)C23CC[C@@]1(CC)O3
• InChI: InChI=1S/C26H42N2O6/c1-5-25-12-13-26(34-25)19(20(25)24(32)33-6-2)23(31)28(18(15-29)14-16(3)4)21(26)22(30)27-17-10-8-7-9-11-17/h16-21,29H,5-15H2,1-4H3,(H,27,30)/t18-,19+,20+,21?,25-,26?/m1/s1
• InChIKey: WYIMSUSMXZPDDH-JLZQGHTFSA-N
• XLogP: 2.56
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.63
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6R,7R)-2-(cyclohexylcarbamoyl)-7-ethyl-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-(cyclohexylcarbamoyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23894446) is ethyl (5R,6R,7R)-2-(cyclohexylcarbamoyl)-7-ethyl-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-(cyclohexylcarbamoyl)-7-ethyl-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-(cyclohexylcarbamoyl)-7-ethyl-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)NC3CCCCC3)C23CC[C@@]1(CC)O3.

What is the InChIKey of ethyl (5R,6R,7R)-2-(cyclohexylcarbamoyl)-7-ethyl-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 WYIMSUSMXZPDDH-JLZQGHTFSA-N. The full InChI is InChI=1S/C26H42N2O6/c1-5-25-12-13-26(34-25)19(20(25)24(32)33-6-2)23(31)28(18(15-29)14-16(3)4)21(26)22(30)27-17-10-8-7-9-11-17/h16-21,29H,5-15H2,1-4H3,(H,27,30)/t18-,19+,20+,21?,25-,26?/m1/s1.

What are the key properties of ethyl (5R,6R,7R)-2-(cyclohexylcarbamoyl)-7-ethyl-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-(cyclohexylcarbamoyl)-7-ethyl-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 478.63 g/mol, XLogP of 2.56, 9 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-(cyclohexylcarbamoyl)-7-ethyl-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 23894446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).