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

C33H29N3O8S2 — CID 19254873

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

ethyl 4-[[2-[2-ethoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate (PubChem CID 19254873) has the molecular formula C33H29N3O8S2 and a molecular weight of 659.74 g/mol. Its IUPAC name is ethyl 4-[[2-[2-ethoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[2-ethoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate
• PubChem CID: 19254873
• Molecular Formula: C33H29N3O8S2
• Molecular Weight: 659.74 g/mol
• Exact Mass: 659.14
• IUPAC Name: ethyl 4-[[2-[2-ethoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)COc2ccc([C@@H]3c4sc(=O)[nH]c4S[C@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]34)cc2OCC)cc1
• InChI: InChI=1S/C33H29N3O8S2/c1-3-42-23-16-19(12-15-22(23)44-17-24(37)34-20-13-10-18(11-14-20)32(40)43-4-2)25-26-28(45-29-27(25)46-33(41)35-29)31(39)36(30(26)38)21-8-6-5-7-9-21/h5-16,25-26,28H,3-4,17H2,1-2H3,(H,34,37)(H,35,41)/t25-,26-,28+/m0/s1
• InChIKey: ANVRAIKJNFZHDF-UNCTUWKVSA-N
• XLogP: 4.83
• TPSA: 144.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.74
LogP ≤ 5	4.83
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-[2-ethoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[2-ethoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate (CID 19254873) is ethyl 4-[[2-[2-ethoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-[2-ethoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2ccc([C@@H]3c4sc(=O)[nH]c4S[C@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]34)cc2OCC)cc1.

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

The InChIKey is ANVRAIKJNFZHDF-UNCTUWKVSA-N. The full InChI is InChI=1S/C33H29N3O8S2/c1-3-42-23-16-19(12-15-22(23)44-17-24(37)34-20-13-10-18(11-14-20)32(40)43-4-2)25-26-28(45-29-27(25)46-33(41)35-29)31(39)36(30(26)38)21-8-6-5-7-9-21/h5-16,25-26,28H,3-4,17H2,1-2H3,(H,34,37)(H,35,41)/t25-,26-,28+/m0/s1.

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

ethyl 4-[[2-[2-ethoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate has a molecular weight of 659.74 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[2-ethoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 19254873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).