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

C24H40N2O5S — CID 25089708

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

ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25089708) has the molecular formula C24H40N2O5S and a molecular weight of 468.66 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-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]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25089708
• Molecular Formula: C24H40N2O5S
• Molecular Weight: 468.66 g/mol
• Exact Mass: 468.27
• IUPAC Name: ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-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)NC(C)(C)CC(C)(C)C)C23CC[C@H]1S3
• InChI: InChI=1S/C24H40N2O5S/c1-8-14(12-27)26-18(19(28)25-23(6,7)13-22(3,4)5)24-11-10-15(32-24)16(17(24)20(26)29)21(30)31-9-2/h14-18,27H,8-13H2,1-7H3,(H,25,28)/t14?,15-,16+,17+,18?,24?/m1/s1
• InChIKey: ULHIZVKWMDXLIW-IJKMVRBLSA-N
• XLogP: 2.74
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.66
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-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]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25089708) is ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-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]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-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]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-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)NC(C)(C)CC(C)(C)C)C23CC[C@H]1S3.

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

The InChIKey is ULHIZVKWMDXLIW-IJKMVRBLSA-N. The full InChI is InChI=1S/C24H40N2O5S/c1-8-14(12-27)26-18(19(28)25-23(6,7)13-22(3,4)5)24-11-10-15(32-24)16(17(24)20(26)29)21(30)31-9-2/h14-18,27H,8-13H2,1-7H3,(H,25,28)/t14?,15-,16+,17+,18?,24?/m1/s1.

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

ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 468.66 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25089708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).