5-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]anilino]-5-oxopentanoic acid

C25H25N3O4 — CID 176892887

IUPAC5-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]anilino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(-c2ccc(CC(=O)NCc3ccccc3)nc2)cc1
InChIInChI=1S/C25H25N3O4/c29-23(7-4-8-25(31)32)28-21-12-9-19(10-13-21)20-11-14-22(26-17-20)15-24(30)27-16-18-5-2-1-3-6-18/h1-3,5-6,9-14,17H,4,7-8,15-16H2,(H,27,30)(H,28,29)(H,31,32)
InChIKeyUHMWBZRHSGDRBD-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.80
Rot. Bonds10

About 5-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]anilino]-5-oxopentanoic acid

5-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]anilino]-5-oxopentanoic acid (PubChem CID 176892887) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 5-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]anilino]-5-oxopentanoic acid
PubChem CID176892887
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name5-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]anilino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(-c2ccc(CC(=O)NCc3ccccc3)nc2)cc1
InChIInChI=1S/C25H25N3O4/c29-23(7-4-8-25(31)32)28-21-12-9-19(10-13-21)20-11-14-22(26-17-20)15-24(30)27-16-18-5-2-1-3-6-18/h1-3,5-6,9-14,17H,4,7-8,15-16H2,(H,27,30)(H,28,29)(H,31,32)
InChIKeyUHMWBZRHSGDRBD-UHFFFAOYSA-N
XLogP3.80
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]anilino]-5-oxopentanoic acid (CID 176892887) is 5-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]anilino]-5-oxopentanoic acid is O=C(O)CCCC(=O)Nc1ccc(-c2ccc(CC(=O)NCc3ccccc3)nc2)cc1.
What is the InChIKey of 5-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]anilino]-5-oxopentanoic acid?
The InChIKey is UHMWBZRHSGDRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c29-23(7-4-8-25(31)32)28-21-12-9-19(10-13-21)20-11-14-22(26-17-20)15-24(30)27-16-18-5-2-1-3-6-18/h1-3,5-6,9-14,17H,4,7-8,15-16H2,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of 5-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]anilino]-5-oxopentanoic acid?
5-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]anilino]-5-oxopentanoic acid has a molecular weight of 431.49 g/mol, XLogP of 3.80, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 176892887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).