4-methoxy-4-[3-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid

C29H33N3O5 — CID 22994263

IUPAC4-methoxy-4-[3-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid
SMILESCOC(CCC(=O)O)c1cccc(N(C)C(=O)Cc2ccc(NC(=O)N(C)c3ccccc3C)cc2)c1
InChIInChI=1S/C29H33N3O5/c1-20-8-5-6-11-25(20)32(3)29(36)30-23-14-12-21(13-15-23)18-27(33)31(2)24-10-7-9-22(19-24)26(37-4)16-17-28(34)35/h5-15,19,26H,16-18H2,1-4H3,(H,30,36)(H,34,35)
InChIKeySATDIYQQNUPFJC-UHFFFAOYSA-N
MW503.60 g/mol
LogP5.42
Rot. Bonds10

About 4-methoxy-4-[3-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid

4-methoxy-4-[3-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid (PubChem CID 22994263) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is 4-methoxy-4-[3-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-methoxy-4-[3-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid
PubChem CID22994263
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Name4-methoxy-4-[3-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid
SMILESCOC(CCC(=O)O)c1cccc(N(C)C(=O)Cc2ccc(NC(=O)N(C)c3ccccc3C)cc2)c1
InChIInChI=1S/C29H33N3O5/c1-20-8-5-6-11-25(20)32(3)29(36)30-23-14-12-21(13-15-23)18-27(33)31(2)24-10-7-9-22(19-24)26(37-4)16-17-28(34)35/h5-15,19,26H,16-18H2,1-4H3,(H,30,36)(H,34,35)
InChIKeySATDIYQQNUPFJC-UHFFFAOYSA-N
XLogP5.42
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-methoxy-4-[3-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic 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

N-[2-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]benzamide
CID 56973876
3-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]-methylamino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
CID 22994190
4-acetamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid
CID 22994192
1-acetyl-4-[4-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid
CID 18551113
4-benzamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid
CID 22994292
(2S)-2-amino-4-methyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pentanamide;hydrochloride
CID 119739628
3-[4-(aminomethyl)phenyl]-1-methyl-1-phenylurea
CID 43246035
3-(4-ethylphenyl)-1-methyl-1-phenylurea
CID 108991136
N-[4-(dimethylamino)phenyl]-2-(3-methoxyphenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide
CID 43820935
(2S)-2-amino-3,3-dimethyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]butanamide;hydrochloride
CID 119739604
N-(3-methoxyphenyl)-N-methyl-2-(4-sulfanylphenyl)acetamide
CID 107027625
2-(4-cyanophenyl)-N-methyl-N-(2-methylphenyl)acetamide
CID 63613721

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-[3-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid?
The IUPAC name of 4-methoxy-4-[3-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid (CID 22994263) is 4-methoxy-4-[3-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 4-methoxy-4-[3-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid?
The canonical SMILES for 4-methoxy-4-[3-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid is COC(CCC(=O)O)c1cccc(N(C)C(=O)Cc2ccc(NC(=O)N(C)c3ccccc3C)cc2)c1.
What is the InChIKey of 4-methoxy-4-[3-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid?
The InChIKey is SATDIYQQNUPFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-20-8-5-6-11-25(20)32(3)29(36)30-23-14-12-21(13-15-23)18-27(33)31(2)24-10-7-9-22(19-24)26(37-4)16-17-28(34)35/h5-15,19,26H,16-18H2,1-4H3,(H,30,36)(H,34,35).
What are the key properties of 4-methoxy-4-[3-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid?
4-methoxy-4-[3-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid has a molecular weight of 503.60 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-[3-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 22994263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).