3-[[4-[[3-methyl-1-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]butyl]amino]benzoyl]amino]propanoic acid

C26H34N4O4 — CID 68513749

IUPAC3-[[4-[[3-methyl-1-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]butyl]amino]benzoyl]amino]propanoic acid
SMILESCc1nn(C)c(C)c1-c1cc(C(CC(C)C)Nc2ccc(C(=O)NCCC(=O)O)cc2)c(C)o1
InChIInChI=1S/C26H34N4O4/c1-15(2)13-22(21-14-23(34-18(21)5)25-16(3)29-30(6)17(25)4)28-20-9-7-19(8-10-20)26(33)27-12-11-24(31)32/h7-10,14-15,22,28H,11-13H2,1-6H3,(H,27,33)(H,31,32)
InChIKeyQTOVEJKKTZDULA-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.01
Rot. Bonds10

About 3-[[4-[[3-methyl-1-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]butyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[3-methyl-1-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]butyl]amino]benzoyl]amino]propanoic acid (PubChem CID 68513749) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 3-[[4-[[3-methyl-1-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]butyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[3-methyl-1-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]butyl]amino]benzoyl]amino]propanoic acid
PubChem CID68513749
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name3-[[4-[[3-methyl-1-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]butyl]amino]benzoyl]amino]propanoic acid
SMILESCc1nn(C)c(C)c1-c1cc(C(CC(C)C)Nc2ccc(C(=O)NCCC(=O)O)cc2)c(C)o1
InChIInChI=1S/C26H34N4O4/c1-15(2)13-22(21-14-23(34-18(21)5)25-16(3)29-30(6)17(25)4)28-20-9-7-19(8-10-20)26(33)27-12-11-24(31)32/h7-10,14-15,22,28H,11-13H2,1-6H3,(H,27,33)(H,31,32)
InChIKeyQTOVEJKKTZDULA-UHFFFAOYSA-N
XLogP5.01
TPSA109.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-methyl-1-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]butyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[3-methyl-1-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]butyl]amino]benzoyl]amino]propanoic acid (CID 68513749) is 3-[[4-[[3-methyl-1-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]butyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[3-methyl-1-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]butyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[3-methyl-1-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]butyl]amino]benzoyl]amino]propanoic acid is Cc1nn(C)c(C)c1-c1cc(C(CC(C)C)Nc2ccc(C(=O)NCCC(=O)O)cc2)c(C)o1.
What is the InChIKey of 3-[[4-[[3-methyl-1-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]butyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is QTOVEJKKTZDULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-15(2)13-22(21-14-23(34-18(21)5)25-16(3)29-30(6)17(25)4)28-20-9-7-19(8-10-20)26(33)27-12-11-24(31)32/h7-10,14-15,22,28H,11-13H2,1-6H3,(H,27,33)(H,31,32).
What are the key properties of 3-[[4-[[3-methyl-1-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]butyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[3-methyl-1-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]butyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 466.58 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-methyl-1-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]butyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 68513749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).