diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate

C40H39F3N2O9 — CID 11592935

IUPACdiethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
SMILESCCOC(=O)C(COC(=O)Cc1ccc(NC(=O)c2cccc(OC)c2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C40H39F3N2O9/c1-6-52-37(49)39(38(50)53-7-2,27-12-9-8-10-13-27)24-54-33(46)23-25-16-21-31(30(22-25)36(48)45(3)4)44-35(47)29-14-11-15-32(51-5)34(29)26-17-19-28(20-18-26)40(41,42)43/h8-22H,6-7,23-24H2,1-5H3,(H,44,47)
InChIKeyNSHDBBXTDASVHG-UHFFFAOYSA-N
MW748.75 g/mol
LogP6.49
Rot. Bonds14

About diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate

diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate (PubChem CID 11592935) has the molecular formula C40H39F3N2O9 and a molecular weight of 748.75 g/mol. Its IUPAC name is diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
PubChem CID11592935
Molecular FormulaC40H39F3N2O9
Molecular Weight748.75 g/mol
Exact Mass748.26
IUPAC Namediethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
SMILESCCOC(=O)C(COC(=O)Cc1ccc(NC(=O)c2cccc(OC)c2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C40H39F3N2O9/c1-6-52-37(49)39(38(50)53-7-2,27-12-9-8-10-13-27)24-54-33(46)23-25-16-21-31(30(22-25)36(48)45(3)4)44-35(47)29-14-11-15-32(51-5)34(29)26-17-19-28(20-18-26)40(41,42)43/h8-22H,6-7,23-24H2,1-5H3,(H,44,47)
InChIKeyNSHDBBXTDASVHG-UHFFFAOYSA-N
XLogP6.49
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.75
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
The IUPAC name of diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate (CID 11592935) is diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate.
What is the SMILES notation for diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
The canonical SMILES for diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate is CCOC(=O)C(COC(=O)Cc1ccc(NC(=O)c2cccc(OC)c2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
The InChIKey is NSHDBBXTDASVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F3N2O9/c1-6-52-37(49)39(38(50)53-7-2,27-12-9-8-10-13-27)24-54-33(46)23-25-16-21-31(30(22-25)36(48)45(3)4)44-35(47)29-14-11-15-32(51-5)34(29)26-17-19-28(20-18-26)40(41,42)43/h8-22H,6-7,23-24H2,1-5H3,(H,44,47).
What are the key properties of diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate has a molecular weight of 748.75 g/mol, XLogP of 6.49, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate is sourced from PubChem (CID 11592935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).