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

C30H27N3O6S — CID 22268605

IUPAC3-[4-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cccc(NC(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C30H27N3O6S/c34-28(35)19-27(22-10-5-2-6-11-22)40(38,39)26-16-14-24(15-17-26)32-29(36)23-12-7-13-25(18-23)33-30(37)31-20-21-8-3-1-4-9-21/h1-18,27H,19-20H2,(H,32,36)(H,34,35)(H2,31,33,37)
InChIKeyHJSNSBIJFRGSFW-UHFFFAOYSA-N
MW557.63 g/mol
LogP5.25
Rot. Bonds10

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

3-[4-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid (PubChem CID 22268605) has the molecular formula C30H27N3O6S and a molecular weight of 557.63 g/mol. Its IUPAC name is 3-[4-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
PubChem CID22268605
Molecular FormulaC30H27N3O6S
Molecular Weight557.63 g/mol
Exact Mass557.16
IUPAC Name3-[4-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cccc(NC(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C30H27N3O6S/c34-28(35)19-27(22-10-5-2-6-11-22)40(38,39)26-16-14-24(15-17-26)32-29(36)23-12-7-13-25(18-23)33-30(37)31-20-21-8-3-1-4-9-21/h1-18,27H,19-20H2,(H,32,36)(H,34,35)(H2,31,33,37)
InChIKeyHJSNSBIJFRGSFW-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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
The IUPAC name of 3-[4-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid (CID 22268605) is 3-[4-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[4-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[4-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cccc(NC(=O)NCc3ccccc3)c2)cc1.
What is the InChIKey of 3-[4-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
The InChIKey is HJSNSBIJFRGSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O6S/c34-28(35)19-27(22-10-5-2-6-11-22)40(38,39)26-16-14-24(15-17-26)32-29(36)23-12-7-13-25(18-23)33-30(37)31-20-21-8-3-1-4-9-21/h1-18,27H,19-20H2,(H,32,36)(H,34,35)(H2,31,33,37).
What are the key properties of 3-[4-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
3-[4-[[3-(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-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid is sourced from PubChem (CID 22268605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).