3-[4-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]imidazol-1-yl]butanoic acid

C20H24F2N4O4 — CID 142780612

IUPAC3-[4-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]imidazol-1-yl]butanoic acid
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)CC(=O)O)cn1
InChIInChI=1S/C20H24F2N4O4/c1-3-4-16(24-18(27)8-13-6-14(21)9-15(22)7-13)20(30)25-17-10-26(11-23-17)12(2)5-19(28)29/h6-7,9-12,16H,3-5,8H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)
InChIKeyBYEDVBNQSUDZIS-UHFFFAOYSA-N
MW422.43 g/mol
LogP2.66
Rot. Bonds10

About 3-[4-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]imidazol-1-yl]butanoic acid

3-[4-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]imidazol-1-yl]butanoic acid (PubChem CID 142780612) has the molecular formula C20H24F2N4O4 and a molecular weight of 422.43 g/mol. Its IUPAC name is 3-[4-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]imidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[4-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]imidazol-1-yl]butanoic acid
PubChem CID142780612
Molecular FormulaC20H24F2N4O4
Molecular Weight422.43 g/mol
Exact Mass422.18
IUPAC Name3-[4-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]imidazol-1-yl]butanoic acid
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)CC(=O)O)cn1
InChIInChI=1S/C20H24F2N4O4/c1-3-4-16(24-18(27)8-13-6-14(21)9-15(22)7-13)20(30)25-17-10-26(11-23-17)12(2)5-19(28)29/h6-7,9-12,16H,3-5,8H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)
InChIKeyBYEDVBNQSUDZIS-UHFFFAOYSA-N
XLogP2.66
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]imidazol-1-yl]butanoic acid?
The IUPAC name of 3-[4-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]imidazol-1-yl]butanoic acid (CID 142780612) is 3-[4-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]imidazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[4-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]imidazol-1-yl]butanoic acid?
The canonical SMILES for 3-[4-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]imidazol-1-yl]butanoic acid is CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)CC(=O)O)cn1.
What is the InChIKey of 3-[4-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]imidazol-1-yl]butanoic acid?
The InChIKey is BYEDVBNQSUDZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O4/c1-3-4-16(24-18(27)8-13-6-14(21)9-15(22)7-13)20(30)25-17-10-26(11-23-17)12(2)5-19(28)29/h6-7,9-12,16H,3-5,8H2,1-2H3,(H,24,27)(H,25,30)(H,28,29).
What are the key properties of 3-[4-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]imidazol-1-yl]butanoic acid?
3-[4-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]imidazol-1-yl]butanoic acid has a molecular weight of 422.43 g/mol, XLogP of 2.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]imidazol-1-yl]butanoic acid is sourced from PubChem (CID 142780612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).