3-pyridin-4-yl-2-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid

C26H29N3O5S — CID 167979509

IUPAC3-pyridin-4-yl-2-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)NC(Cc3ccncc3)C(=O)O)cc2)c1C
InChIInChI=1S/C26H29N3O5S/c1-16-13-17(2)19(4)24(18(16)3)35(33,34)28-15-21-5-7-22(8-6-21)25(30)29-23(26(31)32)14-20-9-11-27-12-10-20/h5-13,23,28H,14-15H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyVFHNYCJIDOLZAW-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.22
Rot. Bonds9

About 3-pyridin-4-yl-2-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid

3-pyridin-4-yl-2-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid (PubChem CID 167979509) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is 3-pyridin-4-yl-2-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-pyridin-4-yl-2-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid
PubChem CID167979509
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name3-pyridin-4-yl-2-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)NC(Cc3ccncc3)C(=O)O)cc2)c1C
InChIInChI=1S/C26H29N3O5S/c1-16-13-17(2)19(4)24(18(16)3)35(33,34)28-15-21-5-7-22(8-6-21)25(30)29-23(26(31)32)14-20-9-11-27-12-10-20/h5-13,23,28H,14-15H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyVFHNYCJIDOLZAW-UHFFFAOYSA-N
XLogP3.22
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-pyridin-4-yl-2-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-phenyl-3-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid
CID 136576688
4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid
CID 852335
2-benzamido-3-pyridin-4-ylpropanoic acid
CID 19602413
4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoate
CID 4157565
(2R)-3-phenyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid
CID 1186780
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
N-(2,5-dimethylphenyl)-4-(pyridin-4-ylmethylsulfamoyl)benzamide
CID 109060984
N-(oxolan-2-ylmethyl)-4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzamide
CID 2959093
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
N-ethyl-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzamide
CID 55905207
dimethyl-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium
CID 9191339

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-2-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-pyridin-4-yl-2-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid (CID 167979509) is 3-pyridin-4-yl-2-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-pyridin-4-yl-2-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-pyridin-4-yl-2-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid is Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)NC(Cc3ccncc3)C(=O)O)cc2)c1C.
What is the InChIKey of 3-pyridin-4-yl-2-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is VFHNYCJIDOLZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-16-13-17(2)19(4)24(18(16)3)35(33,34)28-15-21-5-7-22(8-6-21)25(30)29-23(26(31)32)14-20-9-11-27-12-10-20/h5-13,23,28H,14-15H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 3-pyridin-4-yl-2-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid?
3-pyridin-4-yl-2-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 495.60 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-2-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 167979509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).