4-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid

C29H34N6O4 — CID 142479088

IUPAC4-[4-[(3,5-dimethyl-1,2,4-triazol-1-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(Cn4nc(C)nc4C)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C29H34N6O4/c1-17-15-34(26-14-23(29(39)30-5)11-12-24(17)26)18(2)28(38)32-25-13-21(16-35-20(4)31-19(3)33-35)9-10-22(25)7-6-8-27(36)37/h9-15,18H,6-8,16H2,1-5H3,(H,30,39)(H,32,38)(H,36,37)
InChIKeyCNICRJAUNAENQR-UHFFFAOYSA-N
MW530.63 g/mol
LogP4.17
Rot. Bonds10

About 4-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid

4-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid (PubChem CID 142479088) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is 4-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid
PubChem CID142479088
Molecular FormulaC29H34N6O4
Molecular Weight530.63 g/mol
Exact Mass530.26
IUPAC Name4-[4-[(3,5-dimethyl-1,2,4-triazol-1-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(Cn4nc(C)nc4C)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C29H34N6O4/c1-17-15-34(26-14-23(29(39)30-5)11-12-24(17)26)18(2)28(38)32-25-13-21(16-35-20(4)31-19(3)33-35)9-10-22(25)7-6-8-27(36)37/h9-15,18H,6-8,16H2,1-5H3,(H,30,39)(H,32,38)(H,36,37)
InChIKeyCNICRJAUNAENQR-UHFFFAOYSA-N
XLogP4.17
TPSA131.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?
The IUPAC name of 4-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid (CID 142479088) is 4-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[(3,5-dimethyl-1,2,4-triazol-1-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(Cn4nc(C)nc4C)ccc3CCCC(=O)O)c2c1.
What is the InChIKey of 4-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?
The InChIKey is CNICRJAUNAENQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-17-15-34(26-14-23(29(39)30-5)11-12-24(17)26)18(2)28(38)32-25-13-21(16-35-20(4)31-19(3)33-35)9-10-22(25)7-6-8-27(36)37/h9-15,18H,6-8,16H2,1-5H3,(H,30,39)(H,32,38)(H,36,37).
What are the key properties of 4-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?
4-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid has a molecular weight of 530.63 g/mol, XLogP of 4.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid is sourced from PubChem (CID 142479088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).