ethyl 4-[[2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate

C39H37N3O8S2 — CID 18859472

IUPACethyl 4-[[2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(OC)c(OC)c2)C2C4CC(C2S3)C2C(=O)N(c3ccc(C)cc3)C(=O)C42)cc1
InChIInChI=1S/C39H37N3O8S2/c1-5-50-38(46)20-8-11-22(12-9-20)40-28(43)18-41-37-34(52-39(41)47)29(21-10-15-26(48-3)27(16-21)49-4)30-24-17-25(33(30)51-37)32-31(24)35(44)42(36(32)45)23-13-6-19(2)7-14-23/h6-16,24-25,29-33H,5,17-18H2,1-4H3,(H,40,43)
InChIKeyGVKTWYLOGMQQET-UHFFFAOYSA-N
MW739.87 g/mol
LogP5.73
Rot. Bonds9

About ethyl 4-[[2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate

ethyl 4-[[2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate (PubChem CID 18859472) has the molecular formula C39H37N3O8S2 and a molecular weight of 739.87 g/mol. Its IUPAC name is ethyl 4-[[2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate
PubChem CID18859472
Molecular FormulaC39H37N3O8S2
Molecular Weight739.87 g/mol
Exact Mass739.20
IUPAC Nameethyl 4-[[2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(OC)c(OC)c2)C2C4CC(C2S3)C2C(=O)N(c3ccc(C)cc3)C(=O)C42)cc1
InChIInChI=1S/C39H37N3O8S2/c1-5-50-38(46)20-8-11-22(12-9-20)40-28(43)18-41-37-34(52-39(41)47)29(21-10-15-26(48-3)27(16-21)49-4)30-24-17-25(33(30)51-37)32-31(24)35(44)42(36(32)45)23-13-6-19(2)7-14-23/h6-16,24-25,29-33H,5,17-18H2,1-4H3,(H,40,43)
InChIKeyGVKTWYLOGMQQET-UHFFFAOYSA-N
XLogP5.73
TPSA133.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.87
LogP ≤ 55.73
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-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide
CID 18859468
ethyl 4-[[2-[9-(4-chlorophenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate
CID 18859652
ethyl 4-[[2-[(8S)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-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 103596321
2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-phenylacetamide
CID 18859413
2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-fluorophenyl)acetamide
CID 18859416
N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide
CID 18859414
ethyl 4-[(8R)-8-(3,4-dimethoxyphenyl)-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 43846221
ethyl 4-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-4-[2-(4-hydroxyanilino)-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 19248184
ethyl 4-[[2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-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 19249714
ethyl 4-[(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-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 18862427
ethyl 4-[[2-[(1S,8R,9S)-11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-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 18862331
ethyl 4-[[2-[11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-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 16558287

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate (CID 18859472) is ethyl 4-[[2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(OC)c(OC)c2)C2C4CC(C2S3)C2C(=O)N(c3ccc(C)cc3)C(=O)C42)cc1.
What is the InChIKey of ethyl 4-[[2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate?
The InChIKey is GVKTWYLOGMQQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O8S2/c1-5-50-38(46)20-8-11-22(12-9-20)40-28(43)18-41-37-34(52-39(41)47)29(21-10-15-26(48-3)27(16-21)49-4)30-24-17-25(33(30)51-37)32-31(24)35(44)42(36(32)45)23-13-6-19(2)7-14-23/h6-16,24-25,29-33H,5,17-18H2,1-4H3,(H,40,43).
What are the key properties of ethyl 4-[[2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate has a molecular weight of 739.87 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 18859472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).