2-[[6-[[(3-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

C24H28N4O4S — CID 53259980

IUPAC2-[[6-[[(3-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCC(C)(C)c1cccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C24H28N4O4S/c1-24(2,3)19-8-4-7-18(13-19)16-28(33(31,32)21-10-6-12-25-14-21)17-20-9-5-11-22(27-20)26-15-23(29)30/h4-14H,15-17H2,1-3H3,(H,26,27)(H,29,30)
InChIKeyVBQDSBSVFMRGHR-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.66
Rot. Bonds9

About 2-[[6-[[(3-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[[(3-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 53259980) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[[6-[[(3-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[(3-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID53259980
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name2-[[6-[[(3-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCC(C)(C)c1cccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C24H28N4O4S/c1-24(2,3)19-8-4-7-18(13-19)16-28(33(31,32)21-10-6-12-25-14-21)17-20-9-5-11-22(27-20)26-15-23(29)30/h4-14H,15-17H2,1-3H3,(H,26,27)(H,29,30)
InChIKeyVBQDSBSVFMRGHR-UHFFFAOYSA-N
XLogP3.66
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[[(3-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

Omidenepag
CID 44230575
2-[[6-[[(4-Pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 44230722
2-[[6-[[Pyridin-3-ylsulfonyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
CID 44230997
2-[[6-[[[4-(1-Ethylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260154
2-[[6-[[[4-(1-Propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260155
2-[[6-[[[4-(1-Ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260293
2-[[6-[[[4-(4-Chlorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717319
2-[[6-[[1-Benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717335
2-[[6-[[[4-(4-Fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717493
2-[[6-[[(4-Pyridazin-4-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717697
2-[[6-[[(4-Phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717740
2-[[6-[[(4-Tert-butylphenyl)methyl-(3-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70815457

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(3-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[(3-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 53259980) is 2-[[6-[[(3-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[(3-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[(3-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is CC(C)(C)c1cccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2cccnc2)c1.
What is the InChIKey of 2-[[6-[[(3-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is VBQDSBSVFMRGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-24(2,3)19-8-4-7-18(13-19)16-28(33(31,32)21-10-6-12-25-14-21)17-20-9-5-11-22(27-20)26-15-23(29)30/h4-14H,15-17H2,1-3H3,(H,26,27)(H,29,30).
What are the key properties of 2-[[6-[[(3-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[(3-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 468.58 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(3-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 53259980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).