4-[1-[2-amino-5-[3-(3-aminopropanoylamino)phenyl]-3-pyridinyl]ethenyl]benzoic acid

C23H22N4O3 — CID 143241348

IUPAC4-[1-[2-amino-5-[3-(3-aminopropanoylamino)phenyl]-3-pyridinyl]ethenyl]benzoic acid
SMILESC=C(c1ccc(C(=O)O)cc1)c1cc(-c2cccc(NC(=O)CCN)c2)cnc1N
InChIInChI=1S/C23H22N4O3/c1-14(15-5-7-16(8-6-15)23(29)30)20-12-18(13-26-22(20)25)17-3-2-4-19(11-17)27-21(28)9-10-24/h2-8,11-13H,1,9-10,24H2,(H2,25,26)(H,27,28)(H,29,30)
InChIKeyPYCUXIKCYUZYJD-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.38
Rot. Bonds7

About 4-[1-[2-amino-5-[3-(3-aminopropanoylamino)phenyl]-3-pyridinyl]ethenyl]benzoic acid

4-[1-[2-amino-5-[3-(3-aminopropanoylamino)phenyl]-3-pyridinyl]ethenyl]benzoic acid (PubChem CID 143241348) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-[1-[2-amino-5-[3-(3-aminopropanoylamino)phenyl]-3-pyridinyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[2-amino-5-[3-(3-aminopropanoylamino)phenyl]-3-pyridinyl]ethenyl]benzoic acid
PubChem CID143241348
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name4-[1-[2-amino-5-[3-(3-aminopropanoylamino)phenyl]-3-pyridinyl]ethenyl]benzoic acid
SMILESC=C(c1ccc(C(=O)O)cc1)c1cc(-c2cccc(NC(=O)CCN)c2)cnc1N
InChIInChI=1S/C23H22N4O3/c1-14(15-5-7-16(8-6-15)23(29)30)20-12-18(13-26-22(20)25)17-3-2-4-19(11-17)27-21(28)9-10-24/h2-8,11-13H,1,9-10,24H2,(H2,25,26)(H,27,28)(H,29,30)
InChIKeyPYCUXIKCYUZYJD-UHFFFAOYSA-N
XLogP3.38
TPSA131.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-amino-5-[3-(3-aminopropanoylamino)phenyl]-3-pyridinyl]ethenyl]benzoic acid?
The IUPAC name of 4-[1-[2-amino-5-[3-(3-aminopropanoylamino)phenyl]-3-pyridinyl]ethenyl]benzoic acid (CID 143241348) is 4-[1-[2-amino-5-[3-(3-aminopropanoylamino)phenyl]-3-pyridinyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[1-[2-amino-5-[3-(3-aminopropanoylamino)phenyl]-3-pyridinyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[1-[2-amino-5-[3-(3-aminopropanoylamino)phenyl]-3-pyridinyl]ethenyl]benzoic acid is C=C(c1ccc(C(=O)O)cc1)c1cc(-c2cccc(NC(=O)CCN)c2)cnc1N.
What is the InChIKey of 4-[1-[2-amino-5-[3-(3-aminopropanoylamino)phenyl]-3-pyridinyl]ethenyl]benzoic acid?
The InChIKey is PYCUXIKCYUZYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-14(15-5-7-16(8-6-15)23(29)30)20-12-18(13-26-22(20)25)17-3-2-4-19(11-17)27-21(28)9-10-24/h2-8,11-13H,1,9-10,24H2,(H2,25,26)(H,27,28)(H,29,30).
What are the key properties of 4-[1-[2-amino-5-[3-(3-aminopropanoylamino)phenyl]-3-pyridinyl]ethenyl]benzoic acid?
4-[1-[2-amino-5-[3-(3-aminopropanoylamino)phenyl]-3-pyridinyl]ethenyl]benzoic acid has a molecular weight of 402.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-amino-5-[3-(3-aminopropanoylamino)phenyl]-3-pyridinyl]ethenyl]benzoic acid is sourced from PubChem (CID 143241348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).