N-{1-[5-(1-Carbamoyl-2-Mercapto-Ethylcarbamoyl)-Pentylcarbamoyl]-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethyl}-3-{2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Acetylamino}-Succinamic 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 0.94 ALOGPS
logS -4.9 ALOGPS
Water Solubility 1.10e-02 g/l ALOGPS
logP -0.77 ChemAxon
IUPAC Name (3R)-3-{[(1R)-1-[(5-{[(1S)-1-carbamoyl-2-sulfanylethyl]carbamoyl}pentyl)carbamoyl]-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-3-(2-{4-[difluoro(phosphono)methyl]phenyl}acetamido)propanoic acid ChemAxon
Traditional IUPAC Name (3R)-3-{[(1R)-1-[(5-{[(1S)-1-carbamoyl-2-sulfanylethyl]carbamoyl}pentyl)carbamoyl]-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-3-(2-{4-[difluoro(phosphono)methyl]phenyl}acetamido)propanoic acid ChemAxon
Molecular Weight 873.7 ChemAxon
Monoisotopic Weight 873.183292957 ChemAxon
SMILES NC(=O)[C@@H](CS)NC(=O)CCCCCNC(=O)[C@@H](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O ChemAxon
Molecular Formula C32H41F4N5O13P2S ChemAxon
InChI InChI=1S/C32H41F4N5O13P2S/c33-31(34,55(49,50)51)20-9-5-18(6-10-20)14-22(29(47)38-13-3-1-2-4-25(42)40-24(17-57)28(37)46)41-30(48)23(16-27(44)45)39-26(43)15-19-7-11-21(12-8-19)32(35,36)56(52,53)54/h5-12,22-24,57H,1-4,13-17H2,(H2,37,46)(H,38,47)(H,39,43)(H,40,42)(H,41,48)(H,44,45)(H2,49,50,51)(H2,52,53,54)/t22-,23-,24-/m1/s1 ChemAxon
InChIKey InChIKey=JNKZDIBIDJQPGC-WXFUMESZSA-N ChemAxon
Polar Surface Area (PSA) 311.85 ChemAxon
Refractivity 194.36 ChemAxon
Polarizability 78.28 ChemAxon
Rotatable Bond Count 23 ChemAxon
H Bond Acceptor Count 13 ChemAxon
H Bond Donor Count 11 ChemAxon
pKa (strongest acidic) 0.19 ChemAxon
pKa (strongest basic) -9.6 ChemAxon
Physiological Charge -5 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Tyrosine-protein phosphatase non-receptor type 1 : in Human