ethyl 4-[(1S,9S)-4-(2-anilino-2-oxoethyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

C27H25N3O6S2 — CID 19252296

About ethyl 4-[(1S,9S)-4-(2-anilino-2-oxoethyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

ethyl 4-[(1S,9S)-4-(2-anilino-2-oxoethyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 19252296) has the molecular formula C27H25N3O6S2 and a molecular weight of 551.65 g/mol. Its IUPAC name is ethyl 4-[(1S,9S)-4-(2-anilino-2-oxoethyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(1S,9S)-4-(2-anilino-2-oxoethyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 19252296
• Molecular Formula: C27H25N3O6S2
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.12
• IUPAC Name: ethyl 4-[(1S,9S)-4-(2-anilino-2-oxoethyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)[C@H]3Sc4c(sc(=O)n4CC(=O)Nc4ccccc4)C(C)(C)[C@H]3C2=O)cc1
• InChI: InChI=1S/C27H25N3O6S2/c1-4-36-25(34)15-10-12-17(13-11-15)30-22(32)19-20(23(30)33)37-24-21(27(19,2)3)38-26(35)29(24)14-18(31)28-16-8-6-5-7-9-16/h5-13,19-20H,4,14H2,1-3H3,(H,28,31)/t19-,20+/m1/s1
• InChIKey: ISEHDENOQDZHPI-UXHICEINSA-N
• XLogP: 3.67
• TPSA: 114.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[(1S,9S)-4-(2-anilino-2-oxoethyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 19252296) is ethyl 4-[(1S,9S)-4-(2-anilino-2-oxoethyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

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

The canonical SMILES for ethyl 4-[(1S,9S)-4-(2-anilino-2-oxoethyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@H]3Sc4c(sc(=O)n4CC(=O)Nc4ccccc4)C(C)(C)[C@H]3C2=O)cc1.

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

The InChIKey is ISEHDENOQDZHPI-UXHICEINSA-N. The full InChI is InChI=1S/C27H25N3O6S2/c1-4-36-25(34)15-10-12-17(13-11-15)30-22(32)19-20(23(30)33)37-24-21(27(19,2)3)38-26(35)29(24)14-18(31)28-16-8-6-5-7-9-16/h5-13,19-20H,4,14H2,1-3H3,(H,28,31)/t19-,20+/m1/s1.

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

ethyl 4-[(1S,9S)-4-(2-anilino-2-oxoethyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate has a molecular weight of 551.65 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1S,9S)-4-(2-anilino-2-oxoethyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is sourced from PubChem (CID 19252296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).