ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate

C34H29N3O9S2 — CID 18862459

About ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (PubChem CID 18862459) has the molecular formula C34H29N3O9S2 and a molecular weight of 687.75 g/mol. Its IUPAC name is ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
• PubChem CID: 18862459
• Molecular Formula: C34H29N3O9S2
• Molecular Weight: 687.75 g/mol
• Exact Mass: 687.13
• IUPAC Name: ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccccc2O)[C@H]2C(=O)N(c4ccc(C(=O)OCC)cc4)C(=O)[C@H]2S3)cc1
• InChI: InChI=1S/C34H29N3O9S2/c1-3-45-32(42)18-9-13-20(14-10-18)35-24(39)17-36-31-28(48-34(36)44)25(22-7-5-6-8-23(22)38)26-27(47-31)30(41)37(29(26)40)21-15-11-19(12-16-21)33(43)46-4-2/h5-16,25-27,38H,3-4,17H2,1-2H3,(H,35,39)/t25-,26+,27-/m0/s1
• InChIKey: PQZBLDQTHDOYJX-VJGNERBWSA-N
• XLogP: 4.40
• TPSA: 161.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.75
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (CID 18862459) is ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccccc2O)[C@H]2C(=O)N(c4ccc(C(=O)OCC)cc4)C(=O)[C@H]2S3)cc1.

What is the InChIKey of ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate?

The InChIKey is PQZBLDQTHDOYJX-VJGNERBWSA-N. The full InChI is InChI=1S/C34H29N3O9S2/c1-3-45-32(42)18-9-13-20(14-10-18)35-24(39)17-36-31-28(48-34(36)44)25(22-7-5-6-8-23(22)38)26-27(47-31)30(41)37(29(26)40)21-15-11-19(12-16-21)33(43)46-4-2/h5-16,25-27,38H,3-4,17H2,1-2H3,(H,35,39)/t25-,26+,27-/m0/s1.

What are the key properties of ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate?

ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate has a molecular weight of 687.75 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 18862459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).