ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate

C36H32F2N2O5 — CID 147301894

IUPACethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc(N[C@H](Cc2ccc(-c3cc4ccccc4o3)cc2)C(=O)Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C36H32F2N2O5/c1-2-44-35(42)9-5-7-32(41)24-14-16-29(17-15-24)39-31(36(43)40-30-21-27(37)20-28(38)22-30)18-23-10-12-25(13-11-23)34-19-26-6-3-4-8-33(26)45-34/h3-4,6,8,10-17,19-22,31,39H,2,5,7,9,18H2,1H3,(H,40,43)/t31-/m1/s1
InChIKeyCWGDJUBQJOYJDA-WJOKGBTCSA-N
MW610.66 g/mol
LogP7.96
Rot. Bonds13

About ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate

ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate (PubChem CID 147301894) has the molecular formula C36H32F2N2O5 and a molecular weight of 610.66 g/mol. Its IUPAC name is ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate
PubChem CID147301894
Molecular FormulaC36H32F2N2O5
Molecular Weight610.66 g/mol
Exact Mass610.23
IUPAC Nameethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc(N[C@H](Cc2ccc(-c3cc4ccccc4o3)cc2)C(=O)Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C36H32F2N2O5/c1-2-44-35(42)9-5-7-32(41)24-14-16-29(17-15-24)39-31(36(43)40-30-21-27(37)20-28(38)22-30)18-23-10-12-25(13-11-23)34-19-26-6-3-4-8-33(26)45-34/h3-4,6,8,10-17,19-22,31,39H,2,5,7,9,18H2,1H3,(H,40,43)/t31-/m1/s1
InChIKeyCWGDJUBQJOYJDA-WJOKGBTCSA-N
XLogP7.96
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]phenyl]-5-oxopentanoate
CID 162240332
3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224122
ethyl 5-oxo-5-[4-[[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]pentanoate
CID 161007883
4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 147504552
ethyl 5-[4-[[(2R)-3-[4-(2,4-dichlorophenyl)phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]-5-oxopentanoate
CID 158499485
3-[4-(1-benzofuran-2-yl)phenyl]-N-(3,5-difluorophenyl)propanamide
CID 146240011
4-[4-[(2S)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 153074511
3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146239959
5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid
CID 160940214
ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
5-[4-[[2-[4-(1-benzofuran-2-yl)phenoxy]-1-phenylethyl]amino]phenyl]-5-oxopentanoic acid
CID 158980065
4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-3-oxo-2-(4-thiophen-2-ylphenyl)propyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 147580532

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate?
The IUPAC name of ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate (CID 147301894) is ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate?
The canonical SMILES for ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate is CCOC(=O)CCCC(=O)c1ccc(N[C@H](Cc2ccc(-c3cc4ccccc4o3)cc2)C(=O)Nc2cc(F)cc(F)c2)cc1.
What is the InChIKey of ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate?
The InChIKey is CWGDJUBQJOYJDA-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H32F2N2O5/c1-2-44-35(42)9-5-7-32(41)24-14-16-29(17-15-24)39-31(36(43)40-30-21-27(37)20-28(38)22-30)18-23-10-12-25(13-11-23)34-19-26-6-3-4-8-33(26)45-34/h3-4,6,8,10-17,19-22,31,39H,2,5,7,9,18H2,1H3,(H,40,43)/t31-/m1/s1.
What are the key properties of ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate?
ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate has a molecular weight of 610.66 g/mol, XLogP of 7.96, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate is sourced from PubChem (CID 147301894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).