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

C30H31N3O4 — CID 46226903

IUPAC(2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1ccnc(NCc2coc(-c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)c2)c1
InChIInChI=1S/C30H31N3O4/c1-18-9-10-31-27(13-18)32-16-23-15-26(37-17-23)24-7-5-22(6-8-24)14-25(30(35)36)33-29(34)28-20(3)11-19(2)12-21(28)4/h5-13,15,17,25H,14,16H2,1-4H3,(H,31,32)(H,33,34)(H,35,36)/t25-/m0/s1
InChIKeyXBZCXNWBZFZRPR-VWLOTQADSA-N
MW497.60 g/mol
LogP5.61
Rot. Bonds9

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

(2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 46226903) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID46226903
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name(2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1ccnc(NCc2coc(-c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)c2)c1
InChIInChI=1S/C30H31N3O4/c1-18-9-10-31-27(13-18)32-16-23-15-26(37-17-23)24-7-5-22(6-8-24)14-25(30(35)36)33-29(34)28-20(3)11-19(2)12-21(28)4/h5-13,15,17,25H,14,16H2,1-4H3,(H,31,32)(H,33,34)(H,35,36)/t25-/m0/s1
InChIKeyXBZCXNWBZFZRPR-VWLOTQADSA-N
XLogP5.61
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[4-[4-[[(4-methyl-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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 46226903) is (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is Cc1ccnc(NCc2coc(-c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)c2)c1.
What is the InChIKey of (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is XBZCXNWBZFZRPR-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-18-9-10-31-27(13-18)32-16-23-15-26(37-17-23)24-7-5-22(6-8-24)14-25(30(35)36)33-29(34)28-20(3)11-19(2)12-21(28)4/h5-13,15,17,25H,14,16H2,1-4H3,(H,31,32)(H,33,34)(H,35,36)/t25-/m0/s1.
What are the key properties of (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
(2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 497.60 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 46226903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).