(3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid

C26H24F3N3O6 — CID 68831662

IUPAC(3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(OC[C@@H](CC(=O)O)NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C24H23N3O4.C2HF3O2/c25-23(26)19-7-4-8-21(13-19)31-15-20(14-22(28)29)27-24(30)18-11-9-17(10-12-18)16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-13,20H,14-15H2,(H3,25,26)(H,27,30)(H,28,29);(H,6,7)/t20-;/m1./s1
InChIKeyZMBYBBDJCMWFQE-VEIFNGETSA-N
MW531.49 g/mol
LogP3.92
Rot. Bonds9

About (3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid

(3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 68831662) has the molecular formula C26H24F3N3O6 and a molecular weight of 531.49 g/mol. Its IUPAC name is (3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID68831662
Molecular FormulaC26H24F3N3O6
Molecular Weight531.49 g/mol
Exact Mass531.16
IUPAC Name(3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(OC[C@@H](CC(=O)O)NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C24H23N3O4.C2HF3O2/c25-23(26)19-7-4-8-21(13-19)31-15-20(14-22(28)29)27-24(30)18-11-9-17(10-12-18)16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-13,20H,14-15H2,(H3,25,26)(H,27,30)(H,28,29);(H,6,7)/t20-;/m1./s1
InChIKeyZMBYBBDJCMWFQE-VEIFNGETSA-N
XLogP3.92
TPSA162.80 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.49
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid)
CID 160941767
(2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 68830728
4-[[(2R)-1-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-carboxypropan-2-yl]carbamoyl]benzoic acid
CID 54121784
[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(ethylsulfonylamino)propyl]phenyl] ethanesulfonate;2,2,2-trifluoroacetic acid
CID 87592024
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate
CID 20708080
(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(diaminomethylideneamino)methyl]benzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 87714240
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518
3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide
CID 141009968
3-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521
4-(3-aminophenyl)-N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]benzamide
CID 20707956
N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(3-hydroxyphenyl)benzamide
CID 20708240
N-[(E)-4-[(3-carbamimidoylphenyl)methyl]-5-methoxy-1-phenylpent-1-en-3-yl]-4-phenylbenzamide
CID 20708219

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid (CID 68831662) is (3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(OC[C@@H](CC(=O)O)NC(=O)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of (3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZMBYBBDJCMWFQE-VEIFNGETSA-N. The full InChI is InChI=1S/C24H23N3O4.C2HF3O2/c25-23(26)19-7-4-8-21(13-19)31-15-20(14-22(28)29)27-24(30)18-11-9-17(10-12-18)16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-13,20H,14-15H2,(H3,25,26)(H,27,30)(H,28,29);(H,6,7)/t20-;/m1./s1.
What are the key properties of (3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
(3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 531.49 g/mol, XLogP of 3.92, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68831662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).