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

C27H36N2O6S — CID 23950512

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

ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23950512) has the molecular formula C27H36N2O6S and a molecular weight of 516.66 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23950512
• Molecular Formula: C27H36N2O6S
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.23
• IUPAC Name: ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(C(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CCC12S3)c1ccc(OC)cc1
• InChI: InChI=1S/C27H36N2O6S/c1-6-14-28(17-8-10-18(34-5)11-9-17)25(32)23-27-13-12-20(36-27)21(26(33)35-7-2)22(27)24(31)29(23)19(15-30)16(3)4/h6,8-11,16,19-23,30H,1,7,12-15H2,2-5H3/t19-,20+,21-,22-,23?,27?/m0/s1
• InChIKey: OFZSDCMBHCMIIP-LKTLTUQYSA-N
• XLogP: 2.89
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.66
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23950512) is ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CCC12S3)c1ccc(OC)cc1.

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

The InChIKey is OFZSDCMBHCMIIP-LKTLTUQYSA-N. The full InChI is InChI=1S/C27H36N2O6S/c1-6-14-28(17-8-10-18(34-5)11-9-17)25(32)23-27-13-12-20(36-27)21(26(33)35-7-2)22(27)24(31)29(23)19(15-30)16(3)4/h6,8-11,16,19-23,30H,1,7,12-15H2,2-5H3/t19-,20+,21-,22-,23?,27?/m0/s1.

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

ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 516.66 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23950512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).