ethyl 4-[(1R,9S,11S)-9-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate

C36H30FN3O7S2 — CID 43850781

IUPACethyl 4-[(1R,9S,11S)-9-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4[C@H](c4cccc(OCC(=O)Nc5ccc(F)cc5)c4)C32)cc1
InChIInChI=1S/C36H30FN3O7S2/c1-2-46-35(44)17-6-12-21(13-7-17)40-33(42)28-23-15-24(29(28)34(40)43)30-27(23)26(31-32(48-30)39-36(45)49-31)18-4-3-5-22(14-18)47-16-25(41)38-20-10-8-19(37)9-11-20/h3-14,23-24,26-30H,2,15-16H2,1H3,(H,38,41)(H,39,45)/t23-,24-,26-,27?,28?,29?,30?/m1/s1
InChIKeyFFIAAXXJPZQTMP-XSLZJZMOSA-N
MW699.78 g/mol
LogP5.45
Rot. Bonds8

About ethyl 4-[(1R,9S,11S)-9-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate

ethyl 4-[(1R,9S,11S)-9-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate (PubChem CID 43850781) has the molecular formula C36H30FN3O7S2 and a molecular weight of 699.78 g/mol. Its IUPAC name is ethyl 4-[(1R,9S,11S)-9-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1R,9S,11S)-9-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
PubChem CID43850781
Molecular FormulaC36H30FN3O7S2
Molecular Weight699.78 g/mol
Exact Mass699.15
IUPAC Nameethyl 4-[(1R,9S,11S)-9-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4[C@H](c4cccc(OCC(=O)Nc5ccc(F)cc5)c4)C32)cc1
InChIInChI=1S/C36H30FN3O7S2/c1-2-46-35(44)17-6-12-21(13-7-17)40-33(42)28-23-15-24(29(28)34(40)43)30-27(23)26(31-32(48-30)39-36(45)49-31)18-4-3-5-22(14-18)47-16-25(41)38-20-10-8-19(37)9-11-20/h3-14,23-24,26-30H,2,15-16H2,1H3,(H,38,41)(H,39,45)/t23-,24-,26-,27?,28?,29?,30?/m1/s1
InChIKeyFFIAAXXJPZQTMP-XSLZJZMOSA-N
XLogP5.45
TPSA134.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.78
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-[(1R,9S,11S)-9-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[3-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetyl]amino]benzoate
CID 78580583
ethyl 4-[[2-[3-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetyl]amino]benzoate
CID 19253075
ethyl 4-[(9S)-9-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
CID 78581288
2-[3-[(1R,9S,11S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
CID 43851545
2-[3-[(1R,9S,11S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 43851540
ethyl 4-[[2-[3-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate
CID 19255089
ethyl 4-[(9S)-9-[4-[2-(naphthalen-2-ylamino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
CID 78582139
ethyl 4-[[2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetyl]amino]benzoate
CID 78582164
ethyl 4-[(1R,9S,11S)-9-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
CID 43850777
ethyl 4-[[2-[2-ethoxy-4-[(9S)-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-9-yl]phenoxy]acetyl]amino]benzoate
CID 78581887
2-[3-[(9S)-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-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 78578561
N-(4-fluorophenyl)-2-[4-[(9S)-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-9-yl]phenoxy]acetamide
CID 78579107

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,9S,11S)-9-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?
The IUPAC name of ethyl 4-[(1R,9S,11S)-9-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate (CID 43850781) is ethyl 4-[(1R,9S,11S)-9-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate.
What is the SMILES notation for ethyl 4-[(1R,9S,11S)-9-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?
The canonical SMILES for ethyl 4-[(1R,9S,11S)-9-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4[C@H](c4cccc(OCC(=O)Nc5ccc(F)cc5)c4)C32)cc1.
What is the InChIKey of ethyl 4-[(1R,9S,11S)-9-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?
The InChIKey is FFIAAXXJPZQTMP-XSLZJZMOSA-N. The full InChI is InChI=1S/C36H30FN3O7S2/c1-2-46-35(44)17-6-12-21(13-7-17)40-33(42)28-23-15-24(29(28)34(40)43)30-27(23)26(31-32(48-30)39-36(45)49-31)18-4-3-5-22(14-18)47-16-25(41)38-20-10-8-19(37)9-11-20/h3-14,23-24,26-30H,2,15-16H2,1H3,(H,38,41)(H,39,45)/t23-,24-,26-,27?,28?,29?,30?/m1/s1.
What are the key properties of ethyl 4-[(1R,9S,11S)-9-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?
ethyl 4-[(1R,9S,11S)-9-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate has a molecular weight of 699.78 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1R,9S,11S)-9-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate is sourced from PubChem (CID 43850781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).