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

C32H27N3O7S2 — CID 18862392

About ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-methoxyphenyl)-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,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 18862392) has the molecular formula C32H27N3O7S2 and a molecular weight of 629.72 g/mol. Its IUPAC name is ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-methoxyphenyl)-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,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 18862392
• Molecular Formula: C32H27N3O7S2
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.13
• IUPAC Name: ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-methoxyphenyl)-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]3[C@H](c4ccc(OC)cc4)c4sc(=O)n(CC(=O)Nc5ccccc5)c4S[C@@H]3C2=O)cc1
• InChI: InChI=1S/C32H27N3O7S2/c1-3-42-31(39)19-9-13-21(14-10-19)35-28(37)25-24(18-11-15-22(41-2)16-12-18)27-30(43-26(25)29(35)38)34(32(40)44-27)17-23(36)33-20-7-5-4-6-8-20/h4-16,24-26H,3,17H2,1-2H3,(H,33,36)/t24-,25+,26-/m0/s1
• InChIKey: VNWOXRWIXQMRBV-NXCFDTQHSA-N
• XLogP: 4.53
• TPSA: 124.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
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-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-methoxyphenyl)-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,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 18862392) is ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-methoxyphenyl)-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,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-methoxyphenyl)-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,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-methoxyphenyl)-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]3[C@H](c4ccc(OC)cc4)c4sc(=O)n(CC(=O)Nc5ccccc5)c4S[C@@H]3C2=O)cc1.

What is the InChIKey of ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-methoxyphenyl)-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 VNWOXRWIXQMRBV-NXCFDTQHSA-N. The full InChI is InChI=1S/C32H27N3O7S2/c1-3-42-31(39)19-9-13-21(14-10-19)35-28(37)25-24(18-11-15-22(41-2)16-12-18)27-30(43-26(25)29(35)38)34(32(40)44-27)17-23(36)33-20-7-5-4-6-8-20/h4-16,24-26H,3,17H2,1-2H3,(H,33,36)/t24-,25+,26-/m0/s1.

What are the key properties of ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-methoxyphenyl)-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,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-methoxyphenyl)-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 629.72 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-methoxyphenyl)-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 18862392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).