1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Peptides

Organic compounds

Organic acids and derivatives

Carboxylic acids and derivatives

Amino acids, peptides, and analogues

Calculated Property

kind Value Source
logP 1.26 ALOGPS
logS -4 ALOGPS
Water Solubility 3.91e-02 g/l ALOGPS
logP 2.19 ChemAxon
IUPAC Name [(1R)-1-{[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-2-(3-cyanophenyl)ethyl]boronic acid ChemAxon
Traditional IUPAC Name (1R)-1-{[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-2-(3-cyanophenyl)ethylboronic acid ChemAxon
Molecular Weight 434.296 ChemAxon
Monoisotopic Weight 434.212535838 ChemAxon
SMILES [H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)N[C@@]([H])(CC1=CC(=CC=C1)C#N)B(O)O ChemAxon
Molecular Formula C23H27BN4O4 ChemAxon
InChI InChI=1S/C23H27BN4O4/c25-15-18-9-4-8-17(12-18)14-21(24(31)32)27-22(29)20-10-5-11-28(20)23(30)19(26)13-16-6-2-1-3-7-16/h1-4,6-9,12,19-21,31-32H,5,10-11,13-14,26H2,(H,27,29)/t19-,20+,21+/m1/s1 ChemAxon
InChIKey InChIKey=UFOIPTZMXQILSG-HKBOAZHASA-N ChemAxon
Polar Surface Area (PSA) 139.68 ChemAxon
Refractivity 115.6 ChemAxon
Polarizability 45.92 ChemAxon
Rotatable Bond Count 8 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 12.55 ChemAxon
pKa (strongest basic) 7.7 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Trypsin-1 : in Human