Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Hybrid peptides

Organic compounds

Organic acids and derivatives

Carboxylic acids and derivatives

Amino acids, peptides, and analogues

Calculated Property

kind Value Source
logP 1.07 ALOGPS
logS -4.6 ALOGPS
Water Solubility 1.05e-02 g/l ALOGPS
logP 0.71 ChemAxon
IUPAC Name (2S)-2-benzyl-N-hydroxy-N’-[(1S)-1-({[(4-nitrophenyl)carbamoyl]methyl}carbamoyl)ethyl]propanediamide ChemAxon
Traditional IUPAC Name (2S)-2-benzyl-N-hydroxy-N’-[(1S)-1-({[(4-nitrophenyl)carbamoyl]methyl}carbamoyl)ethyl]propanediamide ChemAxon
Molecular Weight 457.4366 ChemAxon
Monoisotopic Weight 457.159748115 ChemAxon
SMILES [H][C@@](C)(NC(=O)[C@]([H])(CC1=CC=CC=C1)C(=O)NO)C(=O)NCC(=O)NC1=CC=C(C=C1)[N+]([O-])=O ChemAxon
Molecular Formula C21H23N5O7 ChemAxon
InChI InChI=1S/C21H23N5O7/c1-13(23-20(29)17(21(30)25-31)11-14-5-3-2-4-6-14)19(28)22-12-18(27)24-15-7-9-16(10-8-15)26(32)33/h2-10,13,17,31H,11-12H2,1H3,(H,22,28)(H,23,29)(H,24,27)(H,25,30)/t13-,17-/m0/s1 ChemAxon
Polar Surface Area (PSA) 182.45 ChemAxon
Refractivity 117.55 ChemAxon
Polarizability 44.11 ChemAxon
Rotatable Bond Count 10 ChemAxon
H Bond Acceptor Count 7 ChemAxon
H Bond Donor Count 5 ChemAxon
pKa (strongest acidic) 8.78 ChemAxon
pKa (strongest basic) -4.5 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Thermolysin : in Bacillus thermoproteolyticus