4-[5-[4-amino-2-(2,3-dichlorophenyl)butanoyl]-2-ethyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-3-yl]benzoic acid

C25H25Cl2N3O3 — CID 143026847

IUPAC4-[5-[4-amino-2-(2,3-dichlorophenyl)butanoyl]-2-ethyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-3-yl]benzoic acid
SMILESCCc1[nH]c2c(c1-c1ccc(C(=O)O)cc1)CN(C(=O)C(CCN)c1cccc(Cl)c1Cl)C2
InChIInChI=1S/C25H25Cl2N3O3/c1-2-20-22(14-6-8-15(9-7-14)25(32)33)18-12-30(13-21(18)29-20)24(31)17(10-11-28)16-4-3-5-19(26)23(16)27/h3-9,17,29H,2,10-13,28H2,1H3,(H,32,33)
InChIKeyPIPHWIRELPYZAZ-UHFFFAOYSA-N
MW486.40 g/mol
LogP5.22
Rot. Bonds7

About 4-[5-[4-amino-2-(2,3-dichlorophenyl)butanoyl]-2-ethyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-3-yl]benzoic acid

4-[5-[4-amino-2-(2,3-dichlorophenyl)butanoyl]-2-ethyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-3-yl]benzoic acid (PubChem CID 143026847) has the molecular formula C25H25Cl2N3O3 and a molecular weight of 486.40 g/mol. Its IUPAC name is 4-[5-[4-amino-2-(2,3-dichlorophenyl)butanoyl]-2-ethyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[4-amino-2-(2,3-dichlorophenyl)butanoyl]-2-ethyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-3-yl]benzoic acid
PubChem CID143026847
Molecular FormulaC25H25Cl2N3O3
Molecular Weight486.40 g/mol
Exact Mass485.13
IUPAC Name4-[5-[4-amino-2-(2,3-dichlorophenyl)butanoyl]-2-ethyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-3-yl]benzoic acid
SMILESCCc1[nH]c2c(c1-c1ccc(C(=O)O)cc1)CN(C(=O)C(CCN)c1cccc(Cl)c1Cl)C2
InChIInChI=1S/C25H25Cl2N3O3/c1-2-20-22(14-6-8-15(9-7-14)25(32)33)18-12-30(13-21(18)29-20)24(31)17(10-11-28)16-4-3-5-19(26)23(16)27/h3-9,17,29H,2,10-13,28H2,1H3,(H,32,33)
InChIKeyPIPHWIRELPYZAZ-UHFFFAOYSA-N
XLogP5.22
TPSA99.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.40
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[5-[4-amino-2-(2,3-dichlorophenyl)butanoyl]-2-ethyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-3-yl]benzoic 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 4-[5-[4-amino-2-(2,3-dichlorophenyl)butanoyl]-2-ethyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-3-yl]benzoic acid?
The IUPAC name of 4-[5-[4-amino-2-(2,3-dichlorophenyl)butanoyl]-2-ethyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-3-yl]benzoic acid (CID 143026847) is 4-[5-[4-amino-2-(2,3-dichlorophenyl)butanoyl]-2-ethyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[4-amino-2-(2,3-dichlorophenyl)butanoyl]-2-ethyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[4-amino-2-(2,3-dichlorophenyl)butanoyl]-2-ethyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-3-yl]benzoic acid is CCc1[nH]c2c(c1-c1ccc(C(=O)O)cc1)CN(C(=O)C(CCN)c1cccc(Cl)c1Cl)C2.
What is the InChIKey of 4-[5-[4-amino-2-(2,3-dichlorophenyl)butanoyl]-2-ethyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-3-yl]benzoic acid?
The InChIKey is PIPHWIRELPYZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O3/c1-2-20-22(14-6-8-15(9-7-14)25(32)33)18-12-30(13-21(18)29-20)24(31)17(10-11-28)16-4-3-5-19(26)23(16)27/h3-9,17,29H,2,10-13,28H2,1H3,(H,32,33).
What are the key properties of 4-[5-[4-amino-2-(2,3-dichlorophenyl)butanoyl]-2-ethyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-3-yl]benzoic acid?
4-[5-[4-amino-2-(2,3-dichlorophenyl)butanoyl]-2-ethyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-3-yl]benzoic acid has a molecular weight of 486.40 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-amino-2-(2,3-dichlorophenyl)butanoyl]-2-ethyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-3-yl]benzoic acid is sourced from PubChem (CID 143026847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).