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

C22H35N3O6S — CID 25076150

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

ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25076150) has the molecular formula C22H35N3O6S and a molecular weight of 469.60 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-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-[(2S)-1-hydroxybutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25076150
• Molecular Formula: C22H35N3O6S
• Molecular Weight: 469.60 g/mol
• Exact Mass: 469.22
• IUPAC Name: ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-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(CC)CO)C(C(=O)NCCN3CCOCC3)C23CC[C@H]1S3
• InChI: InChI=1S/C22H35N3O6S/c1-3-14(13-26)25-18(19(27)23-7-8-24-9-11-30-12-10-24)22-6-5-15(32-22)16(17(22)20(25)28)21(29)31-4-2/h14-18,26H,3-13H2,1-2H3,(H,23,27)/t14?,15-,16+,17+,18?,22?/m1/s1
• InChIKey: WHLOSUICDVVJOH-DGTUHJFCSA-N
• XLogP: -0.14
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.60
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-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-[(2S)-1-hydroxybutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25076150) is ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-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-[(2S)-1-hydroxybutan-2-yl]-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-[(2S)-1-hydroxybutan-2-yl]-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(CC)CO)C(C(=O)NCCN3CCOCC3)C23CC[C@H]1S3.

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

The InChIKey is WHLOSUICDVVJOH-DGTUHJFCSA-N. The full InChI is InChI=1S/C22H35N3O6S/c1-3-14(13-26)25-18(19(27)23-7-8-24-9-11-30-12-10-24)22-6-5-15(32-22)16(17(22)20(25)28)21(29)31-4-2/h14-18,26H,3-13H2,1-2H3,(H,23,27)/t14?,15-,16+,17+,18?,22?/m1/s1.

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

ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 469.60 g/mol, XLogP of -0.14, 9 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-[(2S)-1-hydroxybutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25076150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).