3-[2-[[3-[[2-(2-carboxyethoxy)-5-methylbenzoyl]amino]-5-(3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl)phenyl]carbamoyl]-4-methylphenoxy]propanoic acid

C33H32N6O8 — CID 18731206

IUPAC3-[2-[[3-[[2-(2-carboxyethoxy)-5-methylbenzoyl]amino]-5-(3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl)phenyl]carbamoyl]-4-methylphenoxy]propanoic acid
SMILESCc1ccc(OCCC(=O)O)c(C(=O)Nc2cc(NC(=O)c3cc(C)ccc3OCCC(=O)O)cc(-c3cc4nnc(C)n4[nH]3)c2)c1
InChIInChI=1S/C33H32N6O8/c1-18-4-6-27(46-10-8-30(40)41)24(12-18)32(44)34-22-14-21(26-17-29-37-36-20(3)39(29)38-26)15-23(16-22)35-33(45)25-13-19(2)5-7-28(25)47-11-9-31(42)43/h4-7,12-17,38H,8-11H2,1-3H3,(H,34,44)(H,35,45)(H,40,41)(H,42,43)
InChIKeyRTAXJBSAUZSZMJ-UHFFFAOYSA-N
MW640.65 g/mol
LogP4.86
Rot. Bonds13

About 3-[2-[[3-[[2-(2-carboxyethoxy)-5-methylbenzoyl]amino]-5-(3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl)phenyl]carbamoyl]-4-methylphenoxy]propanoic acid

3-[2-[[3-[[2-(2-carboxyethoxy)-5-methylbenzoyl]amino]-5-(3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl)phenyl]carbamoyl]-4-methylphenoxy]propanoic acid (PubChem CID 18731206) has the molecular formula C33H32N6O8 and a molecular weight of 640.65 g/mol. Its IUPAC name is 3-[2-[[3-[[2-(2-carboxyethoxy)-5-methylbenzoyl]amino]-5-(3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl)phenyl]carbamoyl]-4-methylphenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3-[[2-(2-carboxyethoxy)-5-methylbenzoyl]amino]-5-(3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl)phenyl]carbamoyl]-4-methylphenoxy]propanoic acid
PubChem CID18731206
Molecular FormulaC33H32N6O8
Molecular Weight640.65 g/mol
Exact Mass640.23
IUPAC Name3-[2-[[3-[[2-(2-carboxyethoxy)-5-methylbenzoyl]amino]-5-(3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl)phenyl]carbamoyl]-4-methylphenoxy]propanoic acid
SMILESCc1ccc(OCCC(=O)O)c(C(=O)Nc2cc(NC(=O)c3cc(C)ccc3OCCC(=O)O)cc(-c3cc4nnc(C)n4[nH]3)c2)c1
InChIInChI=1S/C33H32N6O8/c1-18-4-6-27(46-10-8-30(40)41)24(12-18)32(44)34-22-14-21(26-17-29-37-36-20(3)39(29)38-26)15-23(16-22)35-33(45)25-13-19(2)5-7-28(25)47-11-9-31(42)43/h4-7,12-17,38H,8-11H2,1-3H3,(H,34,44)(H,35,45)(H,40,41)(H,42,43)
InChIKeyRTAXJBSAUZSZMJ-UHFFFAOYSA-N
XLogP4.86
TPSA197.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.65
LogP ≤ 54.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-[2-[[3-[[2-(2-carboxyethoxy)-5-methylbenzoyl]amino]-5-(3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl)phenyl]carbamoyl]-4-methylphenoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-[[2-(2-carboxyethoxy)-5-methylbenzoyl]amino]-5-(3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl)phenyl]carbamoyl]-4-methylphenoxy]propanoic acid?
The IUPAC name of 3-[2-[[3-[[2-(2-carboxyethoxy)-5-methylbenzoyl]amino]-5-(3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl)phenyl]carbamoyl]-4-methylphenoxy]propanoic acid (CID 18731206) is 3-[2-[[3-[[2-(2-carboxyethoxy)-5-methylbenzoyl]amino]-5-(3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl)phenyl]carbamoyl]-4-methylphenoxy]propanoic acid.
What is the SMILES notation for 3-[2-[[3-[[2-(2-carboxyethoxy)-5-methylbenzoyl]amino]-5-(3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl)phenyl]carbamoyl]-4-methylphenoxy]propanoic acid?
The canonical SMILES for 3-[2-[[3-[[2-(2-carboxyethoxy)-5-methylbenzoyl]amino]-5-(3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl)phenyl]carbamoyl]-4-methylphenoxy]propanoic acid is Cc1ccc(OCCC(=O)O)c(C(=O)Nc2cc(NC(=O)c3cc(C)ccc3OCCC(=O)O)cc(-c3cc4nnc(C)n4[nH]3)c2)c1.
What is the InChIKey of 3-[2-[[3-[[2-(2-carboxyethoxy)-5-methylbenzoyl]amino]-5-(3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl)phenyl]carbamoyl]-4-methylphenoxy]propanoic acid?
The InChIKey is RTAXJBSAUZSZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O8/c1-18-4-6-27(46-10-8-30(40)41)24(12-18)32(44)34-22-14-21(26-17-29-37-36-20(3)39(29)38-26)15-23(16-22)35-33(45)25-13-19(2)5-7-28(25)47-11-9-31(42)43/h4-7,12-17,38H,8-11H2,1-3H3,(H,34,44)(H,35,45)(H,40,41)(H,42,43).
What are the key properties of 3-[2-[[3-[[2-(2-carboxyethoxy)-5-methylbenzoyl]amino]-5-(3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl)phenyl]carbamoyl]-4-methylphenoxy]propanoic acid?
3-[2-[[3-[[2-(2-carboxyethoxy)-5-methylbenzoyl]amino]-5-(3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl)phenyl]carbamoyl]-4-methylphenoxy]propanoic acid has a molecular weight of 640.65 g/mol, XLogP of 4.86, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-[[2-(2-carboxyethoxy)-5-methylbenzoyl]amino]-5-(3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl)phenyl]carbamoyl]-4-methylphenoxy]propanoic acid is sourced from PubChem (CID 18731206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).