ethyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C29H34N2O5S — CID 23809852

About ethyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23809852) has the molecular formula C29H34N2O5S and a molecular weight of 522.67 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23809852
• Molecular Formula: C29H34N2O5S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.22
• IUPAC Name: ethyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)Nc2cc(C)ccc2C)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13
• InChI: InChI=1S/C29H34N2O5S/c1-4-36-28(35)23-22-12-13-29(37-22)24(23)27(34)31(20(16-32)15-19-8-6-5-7-9-19)25(29)26(33)30-21-14-17(2)10-11-18(21)3/h5-11,14,20,22-25,32H,4,12-13,15-16H2,1-3H3,(H,30,33)/t20-,22+,23-,24+,25?,29?/m1/s1
• InChIKey: SJWSOHGYXULJTC-XZJNKWMISA-N
• XLogP: 3.50
• 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	522.67
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23809852) is ethyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)Nc2cc(C)ccc2C)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13.

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

The InChIKey is SJWSOHGYXULJTC-XZJNKWMISA-N. The full InChI is InChI=1S/C29H34N2O5S/c1-4-36-28(35)23-22-12-13-29(37-22)24(23)27(34)31(20(16-32)15-19-8-6-5-7-9-19)25(29)26(33)30-21-14-17(2)10-11-18(21)3/h5-11,14,20,22-25,32H,4,12-13,15-16H2,1-3H3,(H,30,33)/t20-,22+,23-,24+,25?,29?/m1/s1.

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

ethyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 522.67 g/mol, XLogP of 3.50, 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)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23809852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).