ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C25H41N3O6S — CID 23809896

About ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23809896) has the molecular formula C25H41N3O6S and a molecular weight of 511.69 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23809896
• Molecular Formula: C25H41N3O6S
• Molecular Weight: 511.69 g/mol
• Exact Mass: 511.27
• IUPAC Name: ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-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)NCCN3CCOCC3)C23CC[C@@]1(C)S3
• InChI: InChI=1S/C25H41N3O6S/c1-5-34-23(32)19-18-22(31)28(17(15-29)14-16(2)3)20(25(18)7-6-24(19,4)35-25)21(30)26-8-9-27-10-12-33-13-11-27/h16-20,29H,5-15H2,1-4H3,(H,26,30)/t17-,18+,19+,20?,24-,25?/m1/s1
• InChIKey: DMAYDXRVBJATNW-GGWVVJJYSA-N
• XLogP: 0.89
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23809896) is ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-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)NCCN3CCOCC3)C23CC[C@@]1(C)S3.

What is the InChIKey of ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is DMAYDXRVBJATNW-GGWVVJJYSA-N. The full InChI is InChI=1S/C25H41N3O6S/c1-5-34-23(32)19-18-22(31)28(17(15-29)14-16(2)3)20(25(18)7-6-24(19,4)35-25)21(30)26-8-9-27-10-12-33-13-11-27/h16-20,29H,5-15H2,1-4H3,(H,26,30)/t17-,18+,19+,20?,24-,25?/m1/s1.

What are the key properties of ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 511.69 g/mol, XLogP of 0.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23809896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).