3-[4-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid

C30H27N3O6S — CID 22268677

IUPAC3-[4-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(NC(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H27N3O6S/c34-28(35)19-27(22-9-5-2-6-10-22)40(38,39)26-17-15-24(16-18-26)32-29(36)23-11-13-25(14-12-23)33-30(37)31-20-21-7-3-1-4-8-21/h1-18,27H,19-20H2,(H,32,36)(H,34,35)(H2,31,33,37)
InChIKeyLGLVWTIVEJXVTR-UHFFFAOYSA-N
MW557.63 g/mol
LogP5.25
Rot. Bonds10

About 3-[4-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid

3-[4-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid (PubChem CID 22268677) has the molecular formula C30H27N3O6S and a molecular weight of 557.63 g/mol. Its IUPAC name is 3-[4-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
PubChem CID22268677
Molecular FormulaC30H27N3O6S
Molecular Weight557.63 g/mol
Exact Mass557.16
IUPAC Name3-[4-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(NC(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H27N3O6S/c34-28(35)19-27(22-9-5-2-6-10-22)40(38,39)26-17-15-24(16-18-26)32-29(36)23-11-13-25(14-12-23)33-30(37)31-20-21-7-3-1-4-8-21/h1-18,27H,19-20H2,(H,32,36)(H,34,35)(H2,31,33,37)
InChIKeyLGLVWTIVEJXVTR-UHFFFAOYSA-N
XLogP5.25
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.63
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic 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

3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268440
3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268393
N-phenyl-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135223119
1-N,4-N-bis[4-(benzylsulfamoyl)phenyl]benzene-1,4-dicarboxamide
CID 4929117
1-benzyl-3-[4-(4-propan-2-ylphenyl)sulfonylphenyl]urea
CID 155612864
3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268403
N-benzyl-4-[(2,2-diphenylacetyl)amino]benzamide
CID 22449907
3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-pyridin-3-ylpropanoic acid
CID 22268569
3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
CID 10165219
4-[4-(benzylsulfamoyl)phenyl]-N-phenylbenzamide
CID 46385849
3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268545
1-(4-anilinophenyl)-3-benzylurea
CID 24664594

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
The IUPAC name of 3-[4-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid (CID 22268677) is 3-[4-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[4-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[4-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(NC(=O)NCc3ccccc3)cc2)cc1.
What is the InChIKey of 3-[4-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
The InChIKey is LGLVWTIVEJXVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O6S/c34-28(35)19-27(22-9-5-2-6-10-22)40(38,39)26-17-15-24(16-18-26)32-29(36)23-11-13-25(14-12-23)33-30(37)31-20-21-7-3-1-4-8-21/h1-18,27H,19-20H2,(H,32,36)(H,34,35)(H2,31,33,37).
What are the key properties of 3-[4-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
3-[4-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid has a molecular weight of 557.63 g/mol, XLogP of 5.25, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid is sourced from PubChem (CID 22268677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).