3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid

C30H27N3O6S — CID 22268393

IUPAC3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)S(=O)(=O)c1ccccc1NC(=O)c1cccc(NC(=O)NCc2ccccc2)c1
InChIInChI=1S/C30H27N3O6S/c34-28(35)19-27(22-12-5-2-6-13-22)40(38,39)26-17-8-7-16-25(26)33-29(36)23-14-9-15-24(18-23)32-30(37)31-20-21-10-3-1-4-11-21/h1-18,27H,19-20H2,(H,33,36)(H,34,35)(H2,31,32,37)
InChIKeyOIALPUZIKKTDMS-UHFFFAOYSA-N
MW557.63 g/mol
LogP5.25
Rot. Bonds10

About 3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid

3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid (PubChem CID 22268393) has the molecular formula C30H27N3O6S and a molecular weight of 557.63 g/mol. Its IUPAC name is 3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
PubChem CID22268393
Molecular FormulaC30H27N3O6S
Molecular Weight557.63 g/mol
Exact Mass557.16
IUPAC Name3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)S(=O)(=O)c1ccccc1NC(=O)c1cccc(NC(=O)NCc2ccccc2)c1
InChIInChI=1S/C30H27N3O6S/c34-28(35)19-27(22-12-5-2-6-13-22)40(38,39)26-17-8-7-16-25(26)33-29(36)23-14-9-15-24(18-23)32-30(37)31-20-21-10-3-1-4-11-21/h1-18,27H,19-20H2,(H,33,36)(H,34,35)(H2,31,32,37)
InChIKeyOIALPUZIKKTDMS-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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Related Compounds

3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268648
3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid
CID 22268453
3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]-3-phenylpropanoic acid
CID 19076827
3-[4-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268677
3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268403
3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268545
3-(benzylcarbamoylamino)-N-(4-propylphenyl)benzamide
CID 20667039
N-(2-amino-2-oxoethyl)-3-(benzylcarbamoylamino)benzamide
CID 141029979
1-benzyl-3-(3-propanoylphenyl)urea
CID 141242249
N-benzyl-3-[(4-phenylbenzoyl)amino]benzamide
CID 28638755
N-[3-[[2-(difluoromethylsulfonyl)anilino]methyl]phenyl]-3-fluorobenzamide
CID 133297960
3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-pyridin-3-ylpropanoic acid
CID 22268569

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
The IUPAC name of 3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid (CID 22268393) is 3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)S(=O)(=O)c1ccccc1NC(=O)c1cccc(NC(=O)NCc2ccccc2)c1.
What is the InChIKey of 3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
The InChIKey is OIALPUZIKKTDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O6S/c34-28(35)19-27(22-12-5-2-6-13-22)40(38,39)26-17-8-7-16-25(26)33-29(36)23-14-9-15-24(18-23)32-30(37)31-20-21-10-3-1-4-11-21/h1-18,27H,19-20H2,(H,33,36)(H,34,35)(H2,31,32,37).
What are the key properties of 3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
3-[2-[[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-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid is sourced from PubChem (CID 22268393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).