5-[[(2S)-2-aminopropanoyl]amino]-2-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C26H28F6N6O7 — CID 173361309

IUPAC5-[[(2S)-2-aminopropanoyl]amino]-2-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)c1cc(NC(=O)[C@H](C)N)ccc1/N=C1\C(=O)N(C)c2ccc[n+](C)c21.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H26N6O3.2C2HF3O2/c1-12(2)24-21(30)15-11-14(25-20(29)13(3)23)8-9-16(15)26-18-19-17(28(5)22(18)31)7-6-10-27(19)4;2*3-2(4,5)1(6)7/h6-13H,23H2,1-5H3,(H,24,30);2*(H,6,7)/t13-;;/m0../s1
InChIKeyFCFLVJKIYIAXQJ-GXKRWWSZSA-N
MW650.53 g/mol
LogP0.96
Rot. Bonds5

About 5-[[(2S)-2-aminopropanoyl]amino]-2-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

5-[[(2S)-2-aminopropanoyl]amino]-2-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 173361309) has the molecular formula C26H28F6N6O7 and a molecular weight of 650.53 g/mol. Its IUPAC name is 5-[[(2S)-2-aminopropanoyl]amino]-2-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[(2S)-2-aminopropanoyl]amino]-2-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
PubChem CID173361309
Molecular FormulaC26H28F6N6O7
Molecular Weight650.53 g/mol
Exact Mass650.19
IUPAC Name5-[[(2S)-2-aminopropanoyl]amino]-2-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)c1cc(NC(=O)[C@H](C)N)ccc1/N=C1\C(=O)N(C)c2ccc[n+](C)c21.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H26N6O3.2C2HF3O2/c1-12(2)24-21(30)15-11-14(25-20(29)13(3)23)8-9-16(15)26-18-19-17(28(5)22(18)31)7-6-10-27(19)4;2*3-2(4,5)1(6)7/h6-13H,23H2,1-5H3,(H,24,30);2*(H,6,7)/t13-;;/m0../s1
InChIKeyFCFLVJKIYIAXQJ-GXKRWWSZSA-N
XLogP0.96
TPSA198.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.53
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[[(2S)-2-aminopropanoyl]amino]-2-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic 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-[[(2S)-2-aminopropanoyl]amino]-2-methyl-N-propan-2-ylbenzamide
CID 119321678
3-[[(2R)-2-aminopropanoyl]amino]-N-propan-2-ylbenzamide
CID 54995638
4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-2-methyl-N-propan-2-ylbenzamide
CID 119780262
5-(2-aminopropanoylamino)-2-fluorobenzamide
CID 43706569
(2R)-2-amino-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide;hydrochloride
CID 119276490
5-(2-aminopentanoylamino)-2-methyl-N-propan-2-ylbenzamide;hydrochloride
CID 119321729
5-[[(2R)-2,3-diaminopropanoyl]amino]-2-(methylamino)-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid
CID 175710903
(2R)-2-amino-N-phenylpropanamide
CID 10607114
4-[[(2R)-2-aminopropanoyl]amino]-N-methylbenzamide
CID 78972443
(2R)-2-amino-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanamide;hydrochloride
CID 119309194
(2R)-2-amino-N-(4-piperidin-1-ylphenyl)propanamide
CID 54996178
4-[[(2R)-2-aminopropanoyl]amino]-2-chlorobenzoic acid
CID 78973494

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-aminopropanoyl]amino]-2-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[(2S)-2-aminopropanoyl]amino]-2-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 173361309) is 5-[[(2S)-2-aminopropanoyl]amino]-2-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[(2S)-2-aminopropanoyl]amino]-2-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[(2S)-2-aminopropanoyl]amino]-2-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is CC(C)NC(=O)c1cc(NC(=O)[C@H](C)N)ccc1/N=C1\C(=O)N(C)c2ccc[n+](C)c21.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 5-[[(2S)-2-aminopropanoyl]amino]-2-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The InChIKey is FCFLVJKIYIAXQJ-GXKRWWSZSA-N. The full InChI is InChI=1S/C22H26N6O3.2C2HF3O2/c1-12(2)24-21(30)15-11-14(25-20(29)13(3)23)8-9-16(15)26-18-19-17(28(5)22(18)31)7-6-10-27(19)4;2*3-2(4,5)1(6)7/h6-13H,23H2,1-5H3,(H,24,30);2*(H,6,7)/t13-;;/m0../s1.
What are the key properties of 5-[[(2S)-2-aminopropanoyl]amino]-2-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
5-[[(2S)-2-aminopropanoyl]amino]-2-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 650.53 g/mol, XLogP of 0.96, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-aminopropanoyl]amino]-2-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173361309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).