4-[4-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]-4-methylphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid

C27H28N4O5S — CID 10152585

IUPAC4-[4-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]-4-methylphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid
SMILESC/N=C(\NC#N)Nc1cc(COc2ccc(S(=O)(=O)CC(CC(=O)O)c3ccccc3)cc2)ccc1C
InChIInChI=1S/C27H28N4O5S/c1-19-8-9-20(14-25(19)31-27(29-2)30-18-28)16-36-23-10-12-24(13-11-23)37(34,35)17-22(15-26(32)33)21-6-4-3-5-7-21/h3-14,22H,15-17H2,1-2H3,(H,32,33)(H2,29,30,31)
InChIKeyDIMSMZJXUXCKIF-UHFFFAOYSA-N
MW520.61 g/mol
LogP4.07
Rot. Bonds10

About 4-[4-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]-4-methylphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid

4-[4-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]-4-methylphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid (PubChem CID 10152585) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is 4-[4-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]-4-methylphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid.

Molecular Properties

Compound Name4-[4-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]-4-methylphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid
PubChem CID10152585
Molecular FormulaC27H28N4O5S
Molecular Weight520.61 g/mol
Exact Mass520.18
IUPAC Name4-[4-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]-4-methylphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid
SMILESC/N=C(\NC#N)Nc1cc(COc2ccc(S(=O)(=O)CC(CC(=O)O)c3ccccc3)cc2)ccc1C
InChIInChI=1S/C27H28N4O5S/c1-19-8-9-20(14-25(19)31-27(29-2)30-18-28)16-36-23-10-12-24(13-11-23)37(34,35)17-22(15-26(32)33)21-6-4-3-5-7-21/h3-14,22H,15-17H2,1-2H3,(H,32,33)(H2,29,30,31)
InChIKeyDIMSMZJXUXCKIF-UHFFFAOYSA-N
XLogP4.07
TPSA140.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[3-[(3,5-dimethyl-1,3-thiazolidin-2-yl)amino]phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid
CID 142264938
methyl (3R)-4-[4-[[3-isothiocyanato-5-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoate
CID 91507178
(3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid
CID 124637863
4-(3-acetamido-4-methylphenyl)sulfonyl-3-hydroxybutanoic acid
CID 174928179
ethyl 3-pyridin-3-yl-4-[4-[[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]methoxy]phenyl]sulfonylbutanoate
CID 71140216
3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 22463264
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 98859448
N-(2-methyl-5-methylsulfonylphenyl)-3,3-diphenylpropanamide
CID 27990757
N-[(R)-cyano-(4-phenylmethoxyphenyl)methyl]acetamide
CID 95306841
(Z)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 124646685
2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]-N-(1-phenylethyl)acetamide
CID 4580368
methyl 4-[4-[difluoro-[4-(methoxyamino)phenyl]methyl]phenyl]sulfonyl-3-phenylbutanoate
CID 142264953

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]-4-methylphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid?
The IUPAC name of 4-[4-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]-4-methylphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid (CID 10152585) is 4-[4-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]-4-methylphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid.
What is the SMILES notation for 4-[4-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]-4-methylphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid?
The canonical SMILES for 4-[4-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]-4-methylphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid is C/N=C(\NC#N)Nc1cc(COc2ccc(S(=O)(=O)CC(CC(=O)O)c3ccccc3)cc2)ccc1C.
What is the InChIKey of 4-[4-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]-4-methylphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid?
The InChIKey is DIMSMZJXUXCKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-19-8-9-20(14-25(19)31-27(29-2)30-18-28)16-36-23-10-12-24(13-11-23)37(34,35)17-22(15-26(32)33)21-6-4-3-5-7-21/h3-14,22H,15-17H2,1-2H3,(H,32,33)(H2,29,30,31).
What are the key properties of 4-[4-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]-4-methylphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid?
4-[4-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]-4-methylphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid has a molecular weight of 520.61 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]-4-methylphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid is sourced from PubChem (CID 10152585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).