3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

C30H31N3O5 — CID 24875227

IUPAC3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCOc1ccnc(NCc2ccc(-c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)o2)c1
InChIInChI=1S/C30H31N3O5/c1-18-13-19(2)28(20(3)14-18)29(34)33-25(30(35)36)15-21-5-7-22(8-6-21)26-10-9-24(38-26)17-32-27-16-23(37-4)11-12-31-27/h5-14,16,25H,15,17H2,1-4H3,(H,31,32)(H,33,34)(H,35,36)
InChIKeyPVBQOCZWVQDKCC-UHFFFAOYSA-N
MW513.59 g/mol
LogP5.31
Rot. Bonds10

About 3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 24875227) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is 3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID24875227
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Name3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCOc1ccnc(NCc2ccc(-c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)o2)c1
InChIInChI=1S/C30H31N3O5/c1-18-13-19(2)28(20(3)14-18)29(34)33-25(30(35)36)15-21-5-7-22(8-6-21)26-10-9-24(38-26)17-32-27-16-23(37-4)11-12-31-27/h5-14,16,25H,15,17H2,1-4H3,(H,31,32)(H,33,34)(H,35,36)
InChIKeyPVBQOCZWVQDKCC-UHFFFAOYSA-N
XLogP5.31
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]furan-2-yl]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-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 68949082
2-[(4-cyano-2-ethyl-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]propanoic acid
CID 68953320
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,2-oxazol-5-yl]phenyl]propanoic acid
CID 68950790
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,2-thiazol-3-yl]phenyl]propanoic acid
CID 68947840
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid
CID 69075298
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid
CID 24874854
3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid
CID 69009460
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]propanoic acid
CID 68945540
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid
CID 69074595
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid
CID 24874985
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,2-oxazol-3-yl]phenyl]propanoic acid
CID 68948082
3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 69006556

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 24875227) is 3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is COc1ccnc(NCc2ccc(-c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)o2)c1.
What is the InChIKey of 3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is PVBQOCZWVQDKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-18-13-19(2)28(20(3)14-18)29(34)33-25(30(35)36)15-21-5-7-22(8-6-21)26-10-9-24(38-26)17-32-27-16-23(37-4)11-12-31-27/h5-14,16,25H,15,17H2,1-4H3,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 513.59 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 24875227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).