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

C32H38N2O5S — CID 23894624

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

ethyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23894624) has the molecular formula C32H38N2O5S and a molecular weight of 562.73 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23894624
• Molecular Formula: C32H38N2O5S
• Molecular Weight: 562.73 g/mol
• Exact Mass: 562.25
• IUPAC Name: ethyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(C(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(C)CCC12S3)c1cc(C)ccc1C
• InChI: InChI=1S/C32H38N2O5S/c1-6-17-33(23-18-20(3)13-14-21(23)4)29(37)27-32-16-15-31(5,40-32)26(30(38)39-7-2)25(32)28(36)34(27)24(19-35)22-11-9-8-10-12-22/h6,8-14,18,24-27,35H,1,7,15-17,19H2,2-5H3/t24-,25+,26-,27?,31+,32?/m1/s1
• InChIKey: HEAJLVNITRZXNC-KIQAFUKWSA-N
• XLogP: 4.60
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.73
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23894624) is ethyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(C)CCC12S3)c1cc(C)ccc1C.

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

The InChIKey is HEAJLVNITRZXNC-KIQAFUKWSA-N. The full InChI is InChI=1S/C32H38N2O5S/c1-6-17-33(23-18-20(3)13-14-21(23)4)29(37)27-32-16-15-31(5,40-32)26(30(38)39-7-2)25(32)28(36)34(27)24(19-35)22-11-9-8-10-12-22/h6,8-14,18,24-27,35H,1,7,15-17,19H2,2-5H3/t24-,25+,26-,27?,31+,32?/m1/s1.

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

ethyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 562.73 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 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)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23894624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).