4-[4-[[1-(hydroxymethyl)pyrazol-4-yl]methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid

C29H33N5O5 — CID 166175809

IUPAC4-[4-[[1-(hydroxymethyl)pyrazol-4-yl]methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid
SMILESCNC(=O)c1ccc2c(C)cn(C(C)C(=O)Nc3cc(Cc4cnn(CO)c4)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C29H33N5O5/c1-18-15-34(26-13-23(29(39)30-3)9-10-24(18)26)19(2)28(38)32-25-12-20(11-21-14-31-33(16-21)17-35)7-8-22(25)5-4-6-27(36)37/h7-10,12-16,19,35H,4-6,11,17H2,1-3H3,(H,30,39)(H,32,38)(H,36,37)
InChIKeyTYTIYYNMSTZKGH-UHFFFAOYSA-N
MW531.61 g/mol
LogP3.65
Rot. Bonds11

About 4-[4-[[1-(hydroxymethyl)pyrazol-4-yl]methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid

4-[4-[[1-(hydroxymethyl)pyrazol-4-yl]methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid (PubChem CID 166175809) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is 4-[4-[[1-(hydroxymethyl)pyrazol-4-yl]methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[1-(hydroxymethyl)pyrazol-4-yl]methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid
PubChem CID166175809
Molecular FormulaC29H33N5O5
Molecular Weight531.61 g/mol
Exact Mass531.25
IUPAC Name4-[4-[[1-(hydroxymethyl)pyrazol-4-yl]methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid
SMILESCNC(=O)c1ccc2c(C)cn(C(C)C(=O)Nc3cc(Cc4cnn(CO)c4)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C29H33N5O5/c1-18-15-34(26-13-23(29(39)30-3)9-10-24(18)26)19(2)28(38)32-25-12-20(11-21-14-31-33(16-21)17-35)7-8-22(25)5-4-6-27(36)37/h7-10,12-16,19,35H,4-6,11,17H2,1-3H3,(H,30,39)(H,32,38)(H,36,37)
InChIKeyTYTIYYNMSTZKGH-UHFFFAOYSA-N
XLogP3.65
TPSA138.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[1-(hydroxymethyl)pyrazol-4-yl]methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(hydroxymethyl)pyrazol-4-yl]methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[1-(hydroxymethyl)pyrazol-4-yl]methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid (CID 166175809) is 4-[4-[[1-(hydroxymethyl)pyrazol-4-yl]methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[1-(hydroxymethyl)pyrazol-4-yl]methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[1-(hydroxymethyl)pyrazol-4-yl]methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid is CNC(=O)c1ccc2c(C)cn(C(C)C(=O)Nc3cc(Cc4cnn(CO)c4)ccc3CCCC(=O)O)c2c1.
What is the InChIKey of 4-[4-[[1-(hydroxymethyl)pyrazol-4-yl]methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?
The InChIKey is TYTIYYNMSTZKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-18-15-34(26-13-23(29(39)30-3)9-10-24(18)26)19(2)28(38)32-25-12-20(11-21-14-31-33(16-21)17-35)7-8-22(25)5-4-6-27(36)37/h7-10,12-16,19,35H,4-6,11,17H2,1-3H3,(H,30,39)(H,32,38)(H,36,37).
What are the key properties of 4-[4-[[1-(hydroxymethyl)pyrazol-4-yl]methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?
4-[4-[[1-(hydroxymethyl)pyrazol-4-yl]methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid has a molecular weight of 531.61 g/mol, XLogP of 3.65, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(hydroxymethyl)pyrazol-4-yl]methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid is sourced from PubChem (CID 166175809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).