diethyl 2-[[4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate

C28H30F3N7O8 — CID 135517919

IUPACdiethyl 2-[[4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(N(CCc2cnc3nc(NC(C)=O)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OCC
InChIInChI=1S/C28H30F3N7O8/c1-4-45-20(40)11-10-19(25(43)46-5-2)35-23(41)16-6-8-18(9-7-16)38(26(44)28(29,30)31)13-12-17-14-32-22-21(34-17)24(42)37-27(36-22)33-15(3)39/h6-9,14,19H,4-5,10-13H2,1-3H3,(H,35,41)(H2,32,33,36,37,39,42)
InChIKeyCEDIATGBNMOFOE-UHFFFAOYSA-N
MW649.58 g/mol
LogP1.81
Rot. Bonds13

About diethyl 2-[[4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate

diethyl 2-[[4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate (PubChem CID 135517919) has the molecular formula C28H30F3N7O8 and a molecular weight of 649.58 g/mol. Its IUPAC name is diethyl 2-[[4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
PubChem CID135517919
Molecular FormulaC28H30F3N7O8
Molecular Weight649.58 g/mol
Exact Mass649.21
IUPAC Namediethyl 2-[[4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(N(CCc2cnc3nc(NC(C)=O)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OCC
InChIInChI=1S/C28H30F3N7O8/c1-4-45-20(40)11-10-19(25(43)46-5-2)35-23(41)16-6-8-18(9-7-16)38(26(44)28(29,30)31)13-12-17-14-32-22-21(34-17)24(42)37-27(36-22)33-15(3)39/h6-9,14,19H,4-5,10-13H2,1-3H3,(H,35,41)(H2,32,33,36,37,39,42)
InChIKeyCEDIATGBNMOFOE-UHFFFAOYSA-N
XLogP1.81
TPSA202.64 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.58
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl 2-[[4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate (CID 135517919) is diethyl 2-[[4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl 2-[[4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl 2-[[4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate is CCOC(=O)CCC(NC(=O)c1ccc(N(CCc2cnc3nc(NC(C)=O)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?
The InChIKey is CEDIATGBNMOFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O8/c1-4-45-20(40)11-10-19(25(43)46-5-2)35-23(41)16-6-8-18(9-7-16)38(26(44)28(29,30)31)13-12-17-14-32-22-21(34-17)24(42)37-27(36-22)33-15(3)39/h6-9,14,19H,4-5,10-13H2,1-3H3,(H,35,41)(H2,32,33,36,37,39,42).
What are the key properties of diethyl 2-[[4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?
diethyl 2-[[4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate has a molecular weight of 649.58 g/mol, XLogP of 1.81, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 135517919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).