3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid

C33H29FN2O4 — CID 69427916

IUPAC3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(F)cc1)C(=O)c1ccccc1-c1ccccc1C(=O)NC1CCc2ccccc21
InChIInChI=1S/C33H29FN2O4/c34-24-16-13-22(14-17-24)21-36(20-19-31(37)38)33(40)29-12-6-4-10-27(29)26-9-3-5-11-28(26)32(39)35-30-18-15-23-7-1-2-8-25(23)30/h1-14,16-17,30H,15,18-21H2,(H,35,39)(H,37,38)
InChIKeyWFMGNNMJIBQSOS-UHFFFAOYSA-N
MW536.60 g/mol
LogP6.03
Rot. Bonds9

About 3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid

3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid (PubChem CID 69427916) has the molecular formula C33H29FN2O4 and a molecular weight of 536.60 g/mol. Its IUPAC name is 3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid
PubChem CID69427916
Molecular FormulaC33H29FN2O4
Molecular Weight536.60 g/mol
Exact Mass536.21
IUPAC Name3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(F)cc1)C(=O)c1ccccc1-c1ccccc1C(=O)NC1CCc2ccccc21
InChIInChI=1S/C33H29FN2O4/c34-24-16-13-22(14-17-24)21-36(20-19-31(37)38)33(40)29-12-6-4-10-27(29)26-9-3-5-11-28(26)32(39)35-30-18-15-23-7-1-2-8-25(23)30/h1-14,16-17,30H,15,18-21H2,(H,35,39)(H,37,38)
InChIKeyWFMGNNMJIBQSOS-UHFFFAOYSA-N
XLogP6.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid (CID 69427916) is 3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid is O=C(O)CCN(Cc1ccc(F)cc1)C(=O)c1ccccc1-c1ccccc1C(=O)NC1CCc2ccccc21.
What is the InChIKey of 3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid?
The InChIKey is WFMGNNMJIBQSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN2O4/c34-24-16-13-22(14-17-24)21-36(20-19-31(37)38)33(40)29-12-6-4-10-27(29)26-9-3-5-11-28(26)32(39)35-30-18-15-23-7-1-2-8-25(23)30/h1-14,16-17,30H,15,18-21H2,(H,35,39)(H,37,38).
What are the key properties of 3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid?
3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid has a molecular weight of 536.60 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 69427916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).