3-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propanoylamino]benzoic acid

C26H26ClN3O4 — CID 121232389

IUPAC3-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propanoylamino]benzoic acid
SMILESO=C(CCNCc1ccc(-c2ccccc2)c(Cl)c1)NCCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C26H26ClN3O4/c27-23-15-18(9-10-22(23)19-5-2-1-3-6-19)17-28-13-11-24(31)29-14-12-25(32)30-21-8-4-7-20(16-21)26(33)34/h1-10,15-16,28H,11-14,17H2,(H,29,31)(H,30,32)(H,33,34)
InChIKeyNZDQDPKZQDWCOF-UHFFFAOYSA-N
MW479.96 g/mol
LogP4.33
Rot. Bonds11

About 3-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propanoylamino]benzoic acid

3-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propanoylamino]benzoic acid (PubChem CID 121232389) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is 3-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propanoylamino]benzoic acid
PubChem CID121232389
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Name3-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propanoylamino]benzoic acid
SMILESO=C(CCNCc1ccc(-c2ccccc2)c(Cl)c1)NCCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C26H26ClN3O4/c27-23-15-18(9-10-22(23)19-5-2-1-3-6-19)17-28-13-11-24(31)29-14-12-25(32)30-21-8-4-7-20(16-21)26(33)34/h1-10,15-16,28H,11-14,17H2,(H,29,31)(H,30,32)(H,33,34)
InChIKeyNZDQDPKZQDWCOF-UHFFFAOYSA-N
XLogP4.33
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propanoylamino]benzoic acid?
The IUPAC name of 3-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propanoylamino]benzoic acid (CID 121232389) is 3-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propanoylamino]benzoic acid.
What is the SMILES notation for 3-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propanoylamino]benzoic acid?
The canonical SMILES for 3-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propanoylamino]benzoic acid is O=C(CCNCc1ccc(-c2ccccc2)c(Cl)c1)NCCC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propanoylamino]benzoic acid?
The InChIKey is NZDQDPKZQDWCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c27-23-15-18(9-10-22(23)19-5-2-1-3-6-19)17-28-13-11-24(31)29-14-12-25(32)30-21-8-4-7-20(16-21)26(33)34/h1-10,15-16,28H,11-14,17H2,(H,29,31)(H,30,32)(H,33,34).
What are the key properties of 3-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propanoylamino]benzoic acid?
3-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propanoylamino]benzoic acid has a molecular weight of 479.96 g/mol, XLogP of 4.33, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propanoylamino]benzoic acid is sourced from PubChem (CID 121232389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).