[2,4,6-Triisopropyl-Phenylsulfonyl-L-[3-Amidino-Phenylalanine]]-Piperazine-N’-Beta-Alanine

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Alpha amino acid amides

Organic compounds

Organic acids and derivatives

Carboxylic acids and derivatives

Amino acids, peptides, and analogues

Calculated Property

kind Value Source
logP 2.15 ALOGPS
logS -4.8 ALOGPS
Water Solubility 8.71e-03 g/l ALOGPS
logP 2.77 ChemAxon
IUPAC Name 3-[(2R)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-[2,4,6-tris(propan-2-yl)benzenesulfonamido]propyl]benzene-1-carboximidamide ChemAxon
Traditional IUPAC Name 3-[(2R)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-(2,4,6-triisopropylbenzenesulfonamido)propyl]benzenecarboximidamide ChemAxon
Molecular Weight 612.826 ChemAxon
Monoisotopic Weight 612.345774744 ChemAxon
SMILES CC(C)C1=CC(C(C)C)=C(C(=C1)C(C)C)S(=O)(=O)N[C@H](CC1=CC=CC(=C1)C(N)=N)C(=O)N1CCN(CC1)C(=O)CCN ChemAxon
Molecular Formula C32H48N6O4S ChemAxon
InChI InChI=1S/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/t28-/m1/s1 ChemAxon
InChIKey InChIKey=WATXEHGLYJKXOF-MUUNZHRXSA-N ChemAxon
Polar Surface Area (PSA) 162.68 ChemAxon
Refractivity 182.55 ChemAxon
Polarizability 67.7 ChemAxon
Rotatable Bond Count 11 ChemAxon
H Bond Acceptor Count 7 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 10.56 ChemAxon
pKa (strongest basic) 11.51 ChemAxon
Physiological Charge 2 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Urokinase-type plasminogen activator : in Human