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

C34H29N3O8S2 — CID 43846170

IUPACethyl 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
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccccc2)C2C(=O)N(c4ccc(C(=O)OCC)cc4)C(=O)C2S3)cc1
InChIInChI=1S/C34H29N3O8S2/c1-3-44-32(41)20-10-14-22(15-11-20)35-24(38)18-36-31-28(47-34(36)43)25(19-8-6-5-7-9-19)26-27(46-31)30(40)37(29(26)39)23-16-12-21(13-17-23)33(42)45-4-2/h5-17,25-27H,3-4,18H2,1-2H3,(H,35,38)/t25-,26?,27?/m0/s1
InChIKeyPISJRNCRBNUDGE-JRFCFUNGSA-N
MW671.75 g/mol
LogP4.70
Rot. Bonds9

About 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

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 (PubChem CID 43846170) has the molecular formula C34H29N3O8S2 and a molecular weight of 671.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID43846170
Molecular FormulaC34H29N3O8S2
Molecular Weight671.75 g/mol
Exact Mass671.14
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccccc2)C2C(=O)N(c4ccc(C(=O)OCC)cc4)C(=O)C2S3)cc1
InChIInChI=1S/C34H29N3O8S2/c1-3-44-32(41)20-10-14-22(15-11-20)35-24(38)18-36-31-28(47-34(36)43)25(19-8-6-5-7-9-19)26-27(46-31)30(40)37(29(26)39)23-16-12-21(13-17-23)33(42)45-4-2/h5-17,25-27H,3-4,18H2,1-2H3,(H,35,38)/t25-,26?,27?/m0/s1
InChIKeyPISJRNCRBNUDGE-JRFCFUNGSA-N
XLogP4.70
TPSA141.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.75
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl 4-[[2-[(1S,8R,9S)-11-(4-bromophenyl)-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 18862208
ethyl 4-[[2-[(1R,8R,9R)-11-(4-methoxyphenyl)-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 19248903
ethyl 4-[[2-[(8S)-11-(4-nitrophenyl)-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 103596640
ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 18862394
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
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
ethyl 4-[(8R)-4-[2-(4-methoxyanilino)-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 43846222
ethyl 4-[(1R,8R,9R)-4-(2-anilino-2-oxoethyl)-8-(3-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19248029
ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 18862455
ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-8-(2-hydroxyphenyl)-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 18862459
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccccc2)C2C(=O)N(c4ccc(C(=O)OCC)cc4)C(=O)C2S3)cc1.
What is the InChIKey of 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?
The InChIKey is PISJRNCRBNUDGE-JRFCFUNGSA-N. The full InChI is InChI=1S/C34H29N3O8S2/c1-3-44-32(41)20-10-14-22(15-11-20)35-24(38)18-36-31-28(47-34(36)43)25(19-8-6-5-7-9-19)26-27(46-31)30(40)37(29(26)39)23-16-12-21(13-17-23)33(42)45-4-2/h5-17,25-27H,3-4,18H2,1-2H3,(H,35,38)/t25-,26?,27?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 671.75 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 43846170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).