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

C32H33N3O3 — CID 46226901

IUPAC3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1ccnc(NCc2ccc(-c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)cc2)c1
InChIInChI=1S/C32H33N3O3/c1-20-13-14-33-29(17-20)34-19-25-7-11-27(12-8-25)26-9-5-24(6-10-26)18-28(32(37)38)35-31(36)30-22(3)15-21(2)16-23(30)4/h5-17,28H,18-19H2,1-4H3,(H,33,34)(H,35,36)(H,37,38)
InChIKeyPGMTXWDCGBRTJD-UHFFFAOYSA-N
MW507.63 g/mol
LogP6.02
Rot. Bonds9

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

3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 46226901) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is 3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID46226901
Molecular FormulaC32H33N3O3
Molecular Weight507.63 g/mol
Exact Mass507.25
IUPAC Name3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1ccnc(NCc2ccc(-c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)cc2)c1
InChIInChI=1S/C32H33N3O3/c1-20-13-14-33-29(17-20)34-19-25-7-11-27(12-8-25)26-9-5-24(6-10-26)18-28(32(37)38)35-31(36)30-22(3)15-21(2)16-23(30)4/h5-17,28H,18-19H2,1-4H3,(H,33,34)(H,35,36)(H,37,38)
InChIKeyPGMTXWDCGBRTJD-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Biphenyl-4-yl-3-{2-[5-(pyridin-2-ylamino)-pentanoylamino]-acetylamino}-propionic acid
CID 10096459
3-{2-[4-(4-Methyl-pyridin-2-ylamino)-butyrylamino]-acetylamino}-3-(4-naphthalen-1-yl-phenyl)-propionic acid
CID 10392074
(2S)-2-[[4-[[benzyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10697722
4-(5-{[(2'-Methylbiphenyl-2-Yl)methyl]amino}pyrazin-2-Yl)-L-Phenylalanine
CID 24894613
(2S)-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
CID 46224858
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyridin-4-yl)-2-naphthamide
CID 11463583
3-(4-{4-[(4-Methylpyridin-2-ylamino)methyl]piperidin-1-yl}phenyl)-2-(2,4,6-trimethylbenzoylamino)propionic acid
CID 16678135
N-(2,6-dichlorobenzoyl)-4-[4-(Pyridin-2-ylamino)but-1-yn-1-yl]-L-phenylalanine
CID 24865264
N-(2,6-dichlorobenzoyl)-4-[4-(pyridin-2-ylamino)butyl]-L-phenylalanine
CID 24865999
3-{4-[4-(Pyridin-2-ylaminomethyl)piperidin-1-yl]phenyl}-2-(2,4,6-trimethyl-benzoylamino)propionic acid
CID 24872066
2-[(2-Ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
CID 24872070
2-[(2,6-Dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
CID 24872646

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 46226901) is 3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is Cc1ccnc(NCc2ccc(-c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)cc2)c1.
What is the InChIKey of 3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is PGMTXWDCGBRTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O3/c1-20-13-14-33-29(17-20)34-19-25-7-11-27(12-8-25)26-9-5-24(6-10-26)18-28(32(37)38)35-31(36)30-22(3)15-21(2)16-23(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-[4-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
3-[4-[4-[[(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-[4-[[(4-methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 46226901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).