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

C26H22N4O7S2 — CID 18862808

About ethyl 4-[[2-[(1S,8R,9S)-11-carbamoyl-5,10,12-trioxo-8-phenyl-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-carbamoyl-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (PubChem CID 18862808) has the molecular formula C26H22N4O7S2 and a molecular weight of 566.62 g/mol. Its IUPAC name is ethyl 4-[[2-[(1S,8R,9S)-11-carbamoyl-5,10,12-trioxo-8-phenyl-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-carbamoyl-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
• PubChem CID: 18862808
• Molecular Formula: C26H22N4O7S2
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.09
• IUPAC Name: ethyl 4-[[2-[(1S,8R,9S)-11-carbamoyl-5,10,12-trioxo-8-phenyl-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](c2ccccc2)[C@H]2C(=O)N(C(N)=O)C(=O)[C@H]2S3)cc1
• InChI: InChI=1S/C26H22N4O7S2/c1-2-37-24(34)14-8-10-15(11-9-14)28-16(31)12-29-23-20(39-26(29)36)17(13-6-4-3-5-7-13)18-19(38-23)22(33)30(21(18)32)25(27)35/h3-11,17-19H,2,12H2,1H3,(H2,27,35)(H,28,31)/t17-,18+,19-/m0/s1
• InChIKey: LNYBNYRXTQTQQC-OTWHNJEPSA-N
• XLogP: 2.40
• TPSA: 157.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-carbamoyl-5,10,12-trioxo-8-phenyl-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-carbamoyl-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (CID 18862808) is ethyl 4-[[2-[(1S,8R,9S)-11-carbamoyl-5,10,12-trioxo-8-phenyl-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-carbamoyl-5,10,12-trioxo-8-phenyl-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-carbamoyl-5,10,12-trioxo-8-phenyl-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](c2ccccc2)[C@H]2C(=O)N(C(N)=O)C(=O)[C@H]2S3)cc1.

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

The InChIKey is LNYBNYRXTQTQQC-OTWHNJEPSA-N. The full InChI is InChI=1S/C26H22N4O7S2/c1-2-37-24(34)14-8-10-15(11-9-14)28-16(31)12-29-23-20(39-26(29)36)17(13-6-4-3-5-7-13)18-19(38-23)22(33)30(21(18)32)25(27)35/h3-11,17-19H,2,12H2,1H3,(H2,27,35)(H,28,31)/t17-,18+,19-/m0/s1.

What are the key properties of ethyl 4-[[2-[(1S,8R,9S)-11-carbamoyl-5,10,12-trioxo-8-phenyl-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-carbamoyl-5,10,12-trioxo-8-phenyl-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 566.62 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(1S,8R,9S)-11-carbamoyl-5,10,12-trioxo-8-phenyl-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 18862808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).