4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid

C21H26FN3O4 — CID 18341409

IUPAC4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid
SMILESCNC(=O)C(NC(=O)C(CC(=O)O)c1ccn(-c2ccc(F)cc2)c1)C(C)(C)C
InChIInChI=1S/C21H26FN3O4/c1-21(2,3)18(20(29)23-4)24-19(28)16(11-17(26)27)13-9-10-25(12-13)15-7-5-14(22)6-8-15/h5-10,12,16,18H,11H2,1-4H3,(H,23,29)(H,24,28)(H,26,27)
InChIKeyJOYDUCRIYCOQIJ-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.45
Rot. Bonds7

About 4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid

4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid (PubChem CID 18341409) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is 4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid
PubChem CID18341409
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid
SMILESCNC(=O)C(NC(=O)C(CC(=O)O)c1ccn(-c2ccc(F)cc2)c1)C(C)(C)C
InChIInChI=1S/C21H26FN3O4/c1-21(2,3)18(20(29)23-4)24-19(28)16(11-17(26)27)13-9-10-25(12-13)15-7-5-14(22)6-8-15/h5-10,12,16,18H,11H2,1-4H3,(H,23,29)(H,24,28)(H,26,27)
InChIKeyJOYDUCRIYCOQIJ-UHFFFAOYSA-N
XLogP2.45
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic 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-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid (CID 18341409) is 4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid is CNC(=O)C(NC(=O)C(CC(=O)O)c1ccn(-c2ccc(F)cc2)c1)C(C)(C)C.
What is the InChIKey of 4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid?
The InChIKey is JOYDUCRIYCOQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-21(2,3)18(20(29)23-4)24-19(28)16(11-17(26)27)13-9-10-25(12-13)15-7-5-14(22)6-8-15/h5-10,12,16,18H,11H2,1-4H3,(H,23,29)(H,24,28)(H,26,27).
What are the key properties of 4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid?
4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid has a molecular weight of 403.45 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 18341409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).