3-[methyl-[4-[1-(2-methyl-5-phenylfuran-3-yl)pentylamino]benzoyl]amino]propanoic acid

C27H32N2O4 — CID 59529370

IUPAC3-[methyl-[4-[1-(2-methyl-5-phenylfuran-3-yl)pentylamino]benzoyl]amino]propanoic acid
SMILESCCCCC(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)c1cc(-c2ccccc2)oc1C
InChIInChI=1S/C27H32N2O4/c1-4-5-11-24(23-18-25(33-19(23)2)20-9-7-6-8-10-20)28-22-14-12-21(13-15-22)27(32)29(3)17-16-26(30)31/h6-10,12-15,18,24,28H,4-5,11,16-17H2,1-3H3,(H,30,31)
InChIKeyBAVVUNCALDUDGL-UHFFFAOYSA-N
MW448.56 g/mol
LogP6.15
Rot. Bonds11

About 3-[methyl-[4-[1-(2-methyl-5-phenylfuran-3-yl)pentylamino]benzoyl]amino]propanoic acid

3-[methyl-[4-[1-(2-methyl-5-phenylfuran-3-yl)pentylamino]benzoyl]amino]propanoic acid (PubChem CID 59529370) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 3-[methyl-[4-[1-(2-methyl-5-phenylfuran-3-yl)pentylamino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[4-[1-(2-methyl-5-phenylfuran-3-yl)pentylamino]benzoyl]amino]propanoic acid
PubChem CID59529370
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name3-[methyl-[4-[1-(2-methyl-5-phenylfuran-3-yl)pentylamino]benzoyl]amino]propanoic acid
SMILESCCCCC(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)c1cc(-c2ccccc2)oc1C
InChIInChI=1S/C27H32N2O4/c1-4-5-11-24(23-18-25(33-19(23)2)20-9-7-6-8-10-20)28-22-14-12-21(13-15-22)27(32)29(3)17-16-26(30)31/h6-10,12-15,18,24,28H,4-5,11,16-17H2,1-3H3,(H,30,31)
InChIKeyBAVVUNCALDUDGL-UHFFFAOYSA-N
XLogP6.15
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[4-[1-(2-methyl-5-phenylfuran-3-yl)pentylamino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[4-[1-(2-methyl-5-phenylfuran-3-yl)pentylamino]benzoyl]amino]propanoic acid (CID 59529370) is 3-[methyl-[4-[1-(2-methyl-5-phenylfuran-3-yl)pentylamino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[4-[1-(2-methyl-5-phenylfuran-3-yl)pentylamino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[4-[1-(2-methyl-5-phenylfuran-3-yl)pentylamino]benzoyl]amino]propanoic acid is CCCCC(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)c1cc(-c2ccccc2)oc1C.
What is the InChIKey of 3-[methyl-[4-[1-(2-methyl-5-phenylfuran-3-yl)pentylamino]benzoyl]amino]propanoic acid?
The InChIKey is BAVVUNCALDUDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-4-5-11-24(23-18-25(33-19(23)2)20-9-7-6-8-10-20)28-22-14-12-21(13-15-22)27(32)29(3)17-16-26(30)31/h6-10,12-15,18,24,28H,4-5,11,16-17H2,1-3H3,(H,30,31).
What are the key properties of 3-[methyl-[4-[1-(2-methyl-5-phenylfuran-3-yl)pentylamino]benzoyl]amino]propanoic acid?
3-[methyl-[4-[1-(2-methyl-5-phenylfuran-3-yl)pentylamino]benzoyl]amino]propanoic acid has a molecular weight of 448.56 g/mol, XLogP of 6.15, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[4-[1-(2-methyl-5-phenylfuran-3-yl)pentylamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59529370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).