2-[[1-Oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]benzoic acid

C25H24N2O4 — CID 71455274

IUPAC2-[[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]benzoic acid
SMILESC1=CC=C(C=C1)CCNC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3C(=O)O
InChIInChI=1S/C25H24N2O4/c28-23(20-13-7-8-14-21(20)25(30)31)27-22(17-19-11-5-2-6-12-19)24(29)26-16-15-18-9-3-1-4-10-18/h1-14,22H,15-17H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyPHOBOIQNCRLMEQ-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.00
Rot. Bonds9

About 2-[[1-Oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]benzoic acid

2-[[1-Oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]benzoic acid (PubChem CID 71455274) has the molecular formula C25H24N2O4 and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-Oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]benzoic acid
PubChem CID71455274
Molecular FormulaC25H24N2O4
Molecular Weight416.50 g/mol
Exact Mass416.17
IUPAC Name2-[[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]benzoic acid
SMILESC1=CC=C(C=C1)CCNC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3C(=O)O
InChIInChI=1S/C25H24N2O4/c28-23(20-13-7-8-14-21(20)25(30)31)27-22(17-19-11-5-2-6-12-19)24(29)26-16-15-18-9-3-1-4-10-18/h1-14,22H,15-17H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyPHOBOIQNCRLMEQ-UHFFFAOYSA-N
XLogP4.00
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity596

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-Oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[1-Oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]benzoic acid (CID 71455274) is 2-[[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[1-Oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[1-Oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]benzoic acid is C1=CC=C(C=C1)CCNC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3C(=O)O.
What is the InChIKey of 2-[[1-Oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]benzoic acid?
The InChIKey is PHOBOIQNCRLMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c28-23(20-13-7-8-14-21(20)25(30)31)27-22(17-19-11-5-2-6-12-19)24(29)26-16-15-18-9-3-1-4-10-18/h1-14,22H,15-17H2,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 2-[[1-Oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]benzoic acid?
2-[[1-Oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]benzoic acid has a molecular weight of 416.50 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-Oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 71455274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).