3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid

C26H29N5O2 — CID 69010696

IUPAC3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid
SMILESCc1cc(C)c(NC(Cc2ccc(-c3ccc(CNc4ncc[nH]4)[nH]3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C26H29N5O2/c1-16-12-17(2)24(18(3)13-16)31-23(25(32)33)14-19-4-6-20(7-5-19)22-9-8-21(30-22)15-29-26-27-10-11-28-26/h4-13,23,30-31H,14-15H2,1-3H3,(H,32,33)(H2,27,28,29)
InChIKeySOYCOTFDLTVCAL-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.05
Rot. Bonds9

About 3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid

3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid (PubChem CID 69010696) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid
PubChem CID69010696
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid
SMILESCc1cc(C)c(NC(Cc2ccc(-c3ccc(CNc4ncc[nH]4)[nH]3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C26H29N5O2/c1-16-12-17(2)24(18(3)13-16)31-23(25(32)33)14-19-4-6-20(7-5-19)22-9-8-21(30-22)15-29-26-27-10-11-28-26/h4-13,23,30-31H,14-15H2,1-3H3,(H,32,33)(H2,27,28,29)
InChIKeySOYCOTFDLTVCAL-UHFFFAOYSA-N
XLogP5.05
TPSA105.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-(2,4,6-trimethylanilino)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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid?
The IUPAC name of 3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid (CID 69010696) is 3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid.
What is the SMILES notation for 3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid?
The canonical SMILES for 3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid is Cc1cc(C)c(NC(Cc2ccc(-c3ccc(CNc4ncc[nH]4)[nH]3)cc2)C(=O)O)c(C)c1.
What is the InChIKey of 3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid?
The InChIKey is SOYCOTFDLTVCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-16-12-17(2)24(18(3)13-16)31-23(25(32)33)14-19-4-6-20(7-5-19)22-9-8-21(30-22)15-29-26-27-10-11-28-26/h4-13,23,30-31H,14-15H2,1-3H3,(H,32,33)(H2,27,28,29).
What are the key properties of 3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid?
3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid has a molecular weight of 443.55 g/mol, XLogP of 5.05, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid is sourced from PubChem (CID 69010696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).