3-[6-(dimethylamino)-3-pyridinyl]-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]propanoic acid

C26H27FN4O5 — CID 146471558

IUPAC3-[6-(dimethylamino)-3-pyridinyl]-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]propanoic acid
SMILESCN(C)c1ccc(CC(NC(=O)OCc2ccc(NC(=O)Cc3ccc(F)cc3)cc2)C(=O)O)cn1
InChIInChI=1S/C26H27FN4O5/c1-31(2)23-12-7-19(15-28-23)13-22(25(33)34)30-26(35)36-16-18-5-10-21(11-6-18)29-24(32)14-17-3-8-20(27)9-4-17/h3-12,15,22H,13-14,16H2,1-2H3,(H,29,32)(H,30,35)(H,33,34)
InChIKeyIYWRZCWLWZASAD-UHFFFAOYSA-N
MW494.52 g/mol
LogP3.39
Rot. Bonds10

About 3-[6-(dimethylamino)-3-pyridinyl]-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]propanoic acid

3-[6-(dimethylamino)-3-pyridinyl]-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]propanoic acid (PubChem CID 146471558) has the molecular formula C26H27FN4O5 and a molecular weight of 494.52 g/mol. Its IUPAC name is 3-[6-(dimethylamino)-3-pyridinyl]-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[6-(dimethylamino)-3-pyridinyl]-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]propanoic acid
PubChem CID146471558
Molecular FormulaC26H27FN4O5
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name3-[6-(dimethylamino)-3-pyridinyl]-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]propanoic acid
SMILESCN(C)c1ccc(CC(NC(=O)OCc2ccc(NC(=O)Cc3ccc(F)cc3)cc2)C(=O)O)cn1
InChIInChI=1S/C26H27FN4O5/c1-31(2)23-12-7-19(15-28-23)13-22(25(33)34)30-26(35)36-16-18-5-10-21(11-6-18)29-24(32)14-17-3-8-20(27)9-4-17/h3-12,15,22H,13-14,16H2,1-2H3,(H,29,32)(H,30,35)(H,33,34)
InChIKeyIYWRZCWLWZASAD-UHFFFAOYSA-N
XLogP3.39
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(dimethylamino)-3-pyridinyl]-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]propanoic acid?
The IUPAC name of 3-[6-(dimethylamino)-3-pyridinyl]-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]propanoic acid (CID 146471558) is 3-[6-(dimethylamino)-3-pyridinyl]-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[6-(dimethylamino)-3-pyridinyl]-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[6-(dimethylamino)-3-pyridinyl]-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]propanoic acid is CN(C)c1ccc(CC(NC(=O)OCc2ccc(NC(=O)Cc3ccc(F)cc3)cc2)C(=O)O)cn1.
What is the InChIKey of 3-[6-(dimethylamino)-3-pyridinyl]-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]propanoic acid?
The InChIKey is IYWRZCWLWZASAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O5/c1-31(2)23-12-7-19(15-28-23)13-22(25(33)34)30-26(35)36-16-18-5-10-21(11-6-18)29-24(32)14-17-3-8-20(27)9-4-17/h3-12,15,22H,13-14,16H2,1-2H3,(H,29,32)(H,30,35)(H,33,34).
What are the key properties of 3-[6-(dimethylamino)-3-pyridinyl]-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]propanoic acid?
3-[6-(dimethylamino)-3-pyridinyl]-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]propanoic acid has a molecular weight of 494.52 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(dimethylamino)-3-pyridinyl]-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]propanoic acid is sourced from PubChem (CID 146471558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).