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

C29H42N2O5S — CID 23838486

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

ethyl (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23838486) has the molecular formula C29H42N2O5S and a molecular weight of 530.73 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23838486
• Molecular Formula: C29H42N2O5S
• Molecular Weight: 530.73 g/mol
• Exact Mass: 530.28
• IUPAC Name: ethyl (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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@H](CO)c3ccccc3)C(C(=O)NC(C)(C)CC(C)(C)C)C23CC[C@]1(C)S3
• InChI: InChI=1S/C29H42N2O5S/c1-8-36-25(35)21-20-24(34)31(19(16-32)18-12-10-9-11-13-18)22(29(20)15-14-28(21,7)37-29)23(33)30-27(5,6)17-26(2,3)4/h9-13,19-22,32H,8,14-17H2,1-7H3,(H,30,33)/t19-,20+,21-,22?,28+,29?/m1/s1
• InChIKey: IFCFIRXDIBUDPO-QGQJDPJYSA-N
• XLogP: 4.10
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.73
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23838486) is ethyl (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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@H](CO)c3ccccc3)C(C(=O)NC(C)(C)CC(C)(C)C)C23CC[C@]1(C)S3.

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

The InChIKey is IFCFIRXDIBUDPO-QGQJDPJYSA-N. The full InChI is InChI=1S/C29H42N2O5S/c1-8-36-25(35)21-20-24(34)31(19(16-32)18-12-10-9-11-13-18)22(29(20)15-14-28(21,7)37-29)23(33)30-27(5,6)17-26(2,3)4/h9-13,19-22,32H,8,14-17H2,1-7H3,(H,30,33)/t19-,20+,21-,22?,28+,29?/m1/s1.

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

ethyl (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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 530.73 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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 23838486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).