1-acetyl-4-[4-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid

C31H34N4O5 — CID 18551113

IUPAC1-acetyl-4-[4-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid
SMILESCC(=O)N1CC(C(=O)O)C(c2ccc(N(C)C(=O)Cc3ccc(NC(=O)N(C)c4ccccc4C)cc3)cc2)C1
InChIInChI=1S/C31H34N4O5/c1-20-7-5-6-8-28(20)34(4)31(40)32-24-13-9-22(10-14-24)17-29(37)33(3)25-15-11-23(12-16-25)26-18-35(21(2)36)19-27(26)30(38)39/h5-16,26-27H,17-19H2,1-4H3,(H,32,40)(H,38,39)
InChIKeyGYEAYPOTHQWKDN-UHFFFAOYSA-N
MW542.64 g/mol
LogP4.52
Rot. Bonds7

About 1-acetyl-4-[4-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid

1-acetyl-4-[4-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 18551113) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is 1-acetyl-4-[4-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-4-[4-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid
PubChem CID18551113
Molecular FormulaC31H34N4O5
Molecular Weight542.64 g/mol
Exact Mass542.25
IUPAC Name1-acetyl-4-[4-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid
SMILESCC(=O)N1CC(C(=O)O)C(c2ccc(N(C)C(=O)Cc3ccc(NC(=O)N(C)c4ccccc4C)cc3)cc2)C1
InChIInChI=1S/C31H34N4O5/c1-20-7-5-6-8-28(20)34(4)31(40)32-24-13-9-22(10-14-24)17-29(37)33(3)25-15-11-23(12-16-25)26-18-35(21(2)36)19-27(26)30(38)39/h5-16,26-27H,17-19H2,1-4H3,(H,32,40)(H,38,39)
InChIKeyGYEAYPOTHQWKDN-UHFFFAOYSA-N
XLogP4.52
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-acetyl-4-[4-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic 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

4-[4-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 18551084
N-[2-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]benzamide
CID 56973876
1-acetyl-4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]pyrrolidine-3-carboxylic acid
CID 18551149
4-methoxy-4-[3-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid
CID 22994263
(3S,4R)-1-acetyl-N,N-dimethyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide
CID 66509976
(3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide
CID 110082220
4-[4-[[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 18551065
(2S)-2-amino-4-methyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pentanamide;hydrochloride
CID 119739628
N-methyl-2-[4-[[2-(2-nitrophenyl)acetyl]amino]phenyl]-N-phenylacetamide
CID 60533837
3-(4-ethylphenyl)-1-methyl-1-phenylurea
CID 108991136
(2S)-2-amino-3,3-dimethyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]butanamide;hydrochloride
CID 119739604
3-[4-(aminomethyl)phenyl]-1-methyl-1-phenylurea
CID 43246035

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-[4-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-acetyl-4-[4-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid (CID 18551113) is 1-acetyl-4-[4-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-acetyl-4-[4-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-acetyl-4-[4-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid is CC(=O)N1CC(C(=O)O)C(c2ccc(N(C)C(=O)Cc3ccc(NC(=O)N(C)c4ccccc4C)cc3)cc2)C1.
What is the InChIKey of 1-acetyl-4-[4-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GYEAYPOTHQWKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-20-7-5-6-8-28(20)34(4)31(40)32-24-13-9-22(10-14-24)17-29(37)33(3)25-15-11-23(12-16-25)26-18-35(21(2)36)19-27(26)30(38)39/h5-16,26-27H,17-19H2,1-4H3,(H,32,40)(H,38,39).
What are the key properties of 1-acetyl-4-[4-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid?
1-acetyl-4-[4-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 542.64 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-[4-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 18551113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).