3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

C32H33N3O3 — CID 46226904

IUPAC3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1ccnc(NCc2cccc(-c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)c2)c1
InChIInChI=1S/C32H33N3O3/c1-20-12-13-33-29(16-20)34-19-25-6-5-7-27(17-25)26-10-8-24(9-11-26)18-28(32(37)38)35-31(36)30-22(3)14-21(2)15-23(30)4/h5-17,28H,18-19H2,1-4H3,(H,33,34)(H,35,36)(H,37,38)
InChIKeyZRRDVEJNFGIFLZ-UHFFFAOYSA-N
MW507.63 g/mol
LogP6.02
Rot. Bonds9

About 3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 46226904) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is 3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID46226904
Molecular FormulaC32H33N3O3
Molecular Weight507.63 g/mol
Exact Mass507.25
IUPAC Name3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1ccnc(NCc2cccc(-c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)c2)c1
InChIInChI=1S/C32H33N3O3/c1-20-12-13-33-29(16-20)34-19-25-6-5-7-27(17-25)26-10-8-24(9-11-26)18-28(32(37)38)35-31(36)30-22(3)14-21(2)15-23(30)4/h5-17,28H,18-19H2,1-4H3,(H,33,34)(H,35,36)(H,37,38)
InChIKeyZRRDVEJNFGIFLZ-UHFFFAOYSA-N
XLogP6.02
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 46226904) is 3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is Cc1ccnc(NCc2cccc(-c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)c2)c1.
What is the InChIKey of 3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is ZRRDVEJNFGIFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O3/c1-20-12-13-33-29(16-20)34-19-25-6-5-7-27(17-25)26-10-8-24(9-11-26)18-28(32(37)38)35-31(36)30-22(3)14-21(2)15-23(30)4/h5-17,28H,18-19H2,1-4H3,(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 507.63 g/mol, XLogP of 6.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 46226904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).