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

C34H32N4O6S2 — CID 19248226

IUPACethyl 4-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-4-[2-(2-methylanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](c4ccc(N(C)C)cc4)c4sc(=O)n(CC(=O)Nc5ccccc5C)c4S[C@H]3C2=O)cc1
InChIInChI=1S/C34H32N4O6S2/c1-5-44-33(42)21-12-16-23(17-13-21)38-30(40)27-26(20-10-14-22(15-11-20)36(3)4)29-32(45-28(27)31(38)41)37(34(43)46-29)18-25(39)35-24-9-7-6-8-19(24)2/h6-17,26-28H,5,18H2,1-4H3,(H,35,39)/t26-,27-,28+/m0/s1
InChIKeyKLJYNSAYVUPUOT-HZFUHODCSA-N
MW656.79 g/mol
LogP4.90
Rot. Bonds8

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

ethyl 4-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-4-[2-(2-methylanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 19248226) has the molecular formula C34H32N4O6S2 and a molecular weight of 656.79 g/mol. Its IUPAC name is ethyl 4-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-4-[2-(2-methylanilino)-2-oxoethyl]-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 Nameethyl 4-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-4-[2-(2-methylanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
PubChem CID19248226
Molecular FormulaC34H32N4O6S2
Molecular Weight656.79 g/mol
Exact Mass656.18
IUPAC Nameethyl 4-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-4-[2-(2-methylanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](c4ccc(N(C)C)cc4)c4sc(=O)n(CC(=O)Nc5ccccc5C)c4S[C@H]3C2=O)cc1
InChIInChI=1S/C34H32N4O6S2/c1-5-44-33(42)21-12-16-23(17-13-21)38-30(40)27-26(20-10-14-22(15-11-20)36(3)4)29-32(45-28(27)31(38)41)37(34(43)46-29)18-25(39)35-24-9-7-6-8-19(24)2/h6-17,26-28H,5,18H2,1-4H3,(H,35,39)/t26-,27-,28+/m0/s1
InChIKeyKLJYNSAYVUPUOT-HZFUHODCSA-N
XLogP4.90
TPSA118.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.79
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 4-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-4-[2-(2-methylanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[4-(2-anilino-2-oxoethyl)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 43847307
2-[(8S)-8-[4-(dimethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
CID 16636452
ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 43847328
ethyl 4-[[2-[11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-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 43846962
ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 43847370
ethyl 4-[[2-[(8R)-11-(4-ethoxycarbonylphenyl)-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 43846170
ethyl 4-[(1R,8R,9R)-8-(furan-2-yl)-4-[2-(2-methylanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19248225
ethyl 4-[(8S)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 16635064
ethyl 4-[(1R,8R,9R)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19248168
2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
CID 16634553
2-[(1R,8R,9R)-8,11-bis(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
CID 19247948
2-[(8S)-8,11-bis(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
CID 16634738

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-4-[2-(2-methylanilino)-2-oxoethyl]-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-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-4-[2-(2-methylanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 19248226) is ethyl 4-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-4-[2-(2-methylanilino)-2-oxoethyl]-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-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-4-[2-(2-methylanilino)-2-oxoethyl]-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-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-4-[2-(2-methylanilino)-2-oxoethyl]-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(N(C)C)cc4)c4sc(=O)n(CC(=O)Nc5ccccc5C)c4S[C@H]3C2=O)cc1.
What is the InChIKey of ethyl 4-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-4-[2-(2-methylanilino)-2-oxoethyl]-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 KLJYNSAYVUPUOT-HZFUHODCSA-N. The full InChI is InChI=1S/C34H32N4O6S2/c1-5-44-33(42)21-12-16-23(17-13-21)38-30(40)27-26(20-10-14-22(15-11-20)36(3)4)29-32(45-28(27)31(38)41)37(34(43)46-29)18-25(39)35-24-9-7-6-8-19(24)2/h6-17,26-28H,5,18H2,1-4H3,(H,35,39)/t26-,27-,28+/m0/s1.
What are the key properties of ethyl 4-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-4-[2-(2-methylanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?
ethyl 4-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-4-[2-(2-methylanilino)-2-oxoethyl]-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 656.79 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-4-[2-(2-methylanilino)-2-oxoethyl]-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 19248226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).