3-[6-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid

C25H27N5O3 — CID 69388559

IUPAC3-[6-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)Nc1ccc2ncn(C(CC(=O)O)c3ccccc3)c2c1
InChIInChI=1S/C25H27N5O3/c1-25(2,3)22-13-21(29(4)28-22)24(33)27-17-10-11-18-20(12-17)30(15-26-18)19(14-23(31)32)16-8-6-5-7-9-16/h5-13,15,19H,14H2,1-4H3,(H,27,33)(H,31,32)
InChIKeyYPGJNZJJSYKDPF-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.38
Rot. Bonds6

About 3-[6-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid

3-[6-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid (PubChem CID 69388559) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[6-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[6-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
PubChem CID69388559
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name3-[6-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)Nc1ccc2ncn(C(CC(=O)O)c3ccccc3)c2c1
InChIInChI=1S/C25H27N5O3/c1-25(2,3)22-13-21(29(4)28-22)24(33)27-17-10-11-18-20(12-17)30(15-26-18)19(14-23(31)32)16-8-6-5-7-9-16/h5-13,15,19H,14H2,1-4H3,(H,27,33)(H,31,32)
InChIKeyYPGJNZJJSYKDPF-UHFFFAOYSA-N
XLogP4.38
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[6-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid (CID 69388559) is 3-[6-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[6-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[6-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid is Cn1nc(C(C)(C)C)cc1C(=O)Nc1ccc2ncn(C(CC(=O)O)c3ccccc3)c2c1.
What is the InChIKey of 3-[6-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The InChIKey is YPGJNZJJSYKDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-25(2,3)22-13-21(29(4)28-22)24(33)27-17-10-11-18-20(12-17)30(15-26-18)19(14-23(31)32)16-8-6-5-7-9-16/h5-13,15,19H,14H2,1-4H3,(H,27,33)(H,31,32).
What are the key properties of 3-[6-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
3-[6-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 445.52 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 69388559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).