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

C31H29N3O4 — CID 19076827

IUPAC3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)c1cccc(CNC(=O)c2cccc(NC(=O)NCc3ccccc3)c2)c1
InChIInChI=1S/C31H29N3O4/c35-29(36)19-28(24-12-5-2-6-13-24)25-14-7-11-23(17-25)21-32-30(37)26-15-8-16-27(18-26)34-31(38)33-20-22-9-3-1-4-10-22/h1-18,28H,19-21H2,(H,32,37)(H,35,36)(H2,33,34,38)
InChIKeyVKCIYLWNANUJCR-UHFFFAOYSA-N
MW507.59 g/mol
LogP5.54
Rot. Bonds10

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

3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]-3-phenylpropanoic acid (PubChem CID 19076827) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is 3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]-3-phenylpropanoic acid
PubChem CID19076827
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC Name3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)c1cccc(CNC(=O)c2cccc(NC(=O)NCc3ccccc3)c2)c1
InChIInChI=1S/C31H29N3O4/c35-29(36)19-28(24-12-5-2-6-13-24)25-14-7-11-23(17-25)21-32-30(37)26-15-8-16-27(18-26)34-31(38)33-20-22-9-3-1-4-10-22/h1-18,28H,19-21H2,(H,32,37)(H,35,36)(H2,33,34,38)
InChIKeyVKCIYLWNANUJCR-UHFFFAOYSA-N
XLogP5.54
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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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]sulfonyl-3-phenylpropanoic acid
CID 22268393
N-(2-amino-2-oxoethyl)-3-(benzylcarbamoylamino)benzamide
CID 141029979
3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid
CID 22268453
ethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate
CID 70109243
1-benzyl-3-(3-propanoylphenyl)urea
CID 141242249
N-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide
CID 17023803
N-benzyl-3-[(4-phenylbenzoyl)amino]benzamide
CID 28638755
N,N'-bis[3-(benzylcarbamoyl)phenyl]nonanediamide
CID 43887216
3-(benzylcarbamoylamino)-N-(4-propylphenyl)benzamide
CID 20667039
ethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate
CID 19357369
N-[3-(benzylcarbamoyl)phenyl]-2-iodobenzamide
CID 28638781

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]-3-phenylpropanoic acid?
The IUPAC name of 3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]-3-phenylpropanoic acid (CID 19076827) is 3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)c1cccc(CNC(=O)c2cccc(NC(=O)NCc3ccccc3)c2)c1.
What is the InChIKey of 3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]-3-phenylpropanoic acid?
The InChIKey is VKCIYLWNANUJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4/c35-29(36)19-28(24-12-5-2-6-13-24)25-14-7-11-23(17-25)21-32-30(37)26-15-8-16-27(18-26)34-31(38)33-20-22-9-3-1-4-10-22/h1-18,28H,19-21H2,(H,32,37)(H,35,36)(H2,33,34,38).
What are the key properties of 3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]-3-phenylpropanoic acid?
3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]-3-phenylpropanoic acid has a molecular weight of 507.59 g/mol, XLogP of 5.54, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]-3-phenylpropanoic acid is sourced from PubChem (CID 19076827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).