3-phenyl-2-[[2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]amino]propanoic acid

C31H27N3O5 — CID 11827463

IUPAC3-phenyl-2-[[2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(Cc1ccccc1)Nc1ccccc1C(=O)Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C31H27N3O5/c35-28(20-22-13-5-2-6-14-22)32-25-17-9-7-15-23(25)29(36)33-26-18-10-8-16-24(26)30(37)34-27(31(38)39)19-21-11-3-1-4-12-21/h1-18,27H,19-20H2,(H,32,35)(H,33,36)(H,34,37)(H,38,39)
InChIKeyUICUTSYMTMBOEO-UHFFFAOYSA-N
MW521.57 g/mol
LogP4.55
Rot. Bonds10

About 3-phenyl-2-[[2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]amino]propanoic acid

3-phenyl-2-[[2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]amino]propanoic acid (PubChem CID 11827463) has the molecular formula C31H27N3O5 and a molecular weight of 521.57 g/mol. Its IUPAC name is 3-phenyl-2-[[2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]amino]propanoic acid
PubChem CID11827463
Molecular FormulaC31H27N3O5
Molecular Weight521.57 g/mol
Exact Mass521.20
IUPAC Name3-phenyl-2-[[2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(Cc1ccccc1)Nc1ccccc1C(=O)Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C31H27N3O5/c35-28(20-22-13-5-2-6-14-22)32-25-17-9-7-15-23(25)29(36)33-26-18-10-8-16-24(26)30(37)34-27(31(38)39)19-21-11-3-1-4-12-21/h1-18,27H,19-20H2,(H,32,35)(H,33,36)(H,34,37)(H,38,39)
InChIKeyUICUTSYMTMBOEO-UHFFFAOYSA-N
XLogP4.55
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-phenyl-2-[[2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[(2-benzamidobenzoyl)amino]-3-phenylpropanoic acid
CID 1366278
(2R)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-(1H-indol-3-yl)acetyl]amino]benzoyl]amino]benzoyl]amino]propanoic acid
CID 101045775
2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoic acid
CID 54761803
2-[[2-[[2-[(2-carboxyacetyl)amino]benzoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10815993
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
2-[(2-phenylacetyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 1210513
(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[3-(1H-indol-3-yl)propanoylamino]benzoyl]amino]benzoyl]amino]propanoic acid
CID 101045784
3-phenyl-2-[[2-(1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carbonylamino)benzoyl]amino]propanoic acid
CID 11362067
2-[[2-[(5-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid
CID 45482486
(2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate
CID 7482305
N-[(2S)-butan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]benzamide
CID 100515328
N-[(1R)-1-phenylethyl]-2-[[2-(4-phenylphenyl)acetyl]amino]benzamide
CID 100515353

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[[2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]amino]propanoic acid (CID 11827463) is 3-phenyl-2-[[2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[[2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[[2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]amino]propanoic acid is O=C(Cc1ccccc1)Nc1ccccc1C(=O)Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-phenyl-2-[[2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is UICUTSYMTMBOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O5/c35-28(20-22-13-5-2-6-14-22)32-25-17-9-7-15-23(25)29(36)33-26-18-10-8-16-24(26)30(37)34-27(31(38)39)19-21-11-3-1-4-12-21/h1-18,27H,19-20H2,(H,32,35)(H,33,36)(H,34,37)(H,38,39).
What are the key properties of 3-phenyl-2-[[2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]amino]propanoic acid?
3-phenyl-2-[[2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 521.57 g/mol, XLogP of 4.55, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11827463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).