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

C37H30F3N3O7S2 — CID 19253075

IUPACethyl 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
SMILESCCOC(=O)c1ccc(NC(=O)COc2cccc([C@@H]3c4sc(=O)[nH]c4S[C@@H]4[C@@H]5C[C@@H]([C@@H]6C(=O)N(c7cccc(C(F)(F)F)c7)C(=O)[C@@H]56)[C@H]34)c2)cc1
InChIInChI=1S/C37H30F3N3O7S2/c1-2-49-35(47)17-9-11-20(12-10-17)41-25(44)16-50-22-8-3-5-18(13-22)26-27-23-15-24(30(27)51-32-31(26)52-36(48)42-32)29-28(23)33(45)43(34(29)46)21-7-4-6-19(14-21)37(38,39)40/h3-14,23-24,26-30H,2,15-16H2,1H3,(H,41,44)(H,42,48)/t23-,24-,26+,27-,28+,29+,30-/m1/s1
InChIKeyXSULFHXOTMGXRM-CRJIBWSASA-N
MW749.79 g/mol
LogP6.33
Rot. Bonds8

About 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

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 (PubChem CID 19253075) has the molecular formula C37H30F3N3O7S2 and a molecular weight of 749.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID19253075
Molecular FormulaC37H30F3N3O7S2
Molecular Weight749.79 g/mol
Exact Mass749.15
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccc(NC(=O)COc2cccc([C@@H]3c4sc(=O)[nH]c4S[C@@H]4[C@@H]5C[C@@H]([C@@H]6C(=O)N(c7cccc(C(F)(F)F)c7)C(=O)[C@@H]56)[C@H]34)c2)cc1
InChIInChI=1S/C37H30F3N3O7S2/c1-2-49-35(47)17-9-11-20(12-10-17)41-25(44)16-50-22-8-3-5-18(13-22)26-27-23-15-24(30(27)51-32-31(26)52-36(48)42-32)29-28(23)33(45)43(34(29)46)21-7-4-6-19(14-21)37(38,39)40/h3-14,23-24,26-30H,2,15-16H2,1H3,(H,41,44)(H,42,48)/t23-,24-,26+,27-,28+,29+,30-/m1/s1
InChIKeyXSULFHXOTMGXRM-CRJIBWSASA-N
XLogP6.33
TPSA134.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.79
LogP ≤ 56.33
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-[[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 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-[(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
N-phenyl-2-[3-[(1R,9S,11S)-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]acetamide
CID 43851030
ethyl 4-[[2-[2-ethoxy-4-[(1R,9S,11S)-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 43851071
N-(4-chlorophenyl)-2-[3-[(9S)-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]acetamide
CID 78582057
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
N-(4-methoxyphenyl)-2-[4-[(1R,9S,11S)-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]acetamide
CID 43851021
N-(4-hydroxyphenyl)-2-[4-[(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]acetamide
CID 19253063
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
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
N-(4-methylphenyl)-2-[3-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 43851410
ethyl 4-[(9S)-6,13,15-trioxo-9-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
CID 78581789

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(NC(=O)COc2cccc([C@@H]3c4sc(=O)[nH]c4S[C@@H]4[C@@H]5C[C@@H]([C@@H]6C(=O)N(c7cccc(C(F)(F)F)c7)C(=O)[C@@H]56)[C@H]34)c2)cc1.
What is the InChIKey of 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?
The InChIKey is XSULFHXOTMGXRM-CRJIBWSASA-N. The full InChI is InChI=1S/C37H30F3N3O7S2/c1-2-49-35(47)17-9-11-20(12-10-17)41-25(44)16-50-22-8-3-5-18(13-22)26-27-23-15-24(30(27)51-32-31(26)52-36(48)42-32)29-28(23)33(45)43(34(29)46)21-7-4-6-19(14-21)37(38,39)40/h3-14,23-24,26-30H,2,15-16H2,1H3,(H,41,44)(H,42,48)/t23-,24-,26+,27-,28+,29+,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 749.79 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19253075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).