PPACK dihydrochloride, Thrombin inhibitor

Key facts

CAS number

71142-71-7

Purity

>95%

Form

Solid

form

Molecular weight

451 Da

Molecular formula

C₂₁H₃₁ClN₆O₃

PubChem

5311176

Nature

Synthetic

Solubility

Soluble in acetic acid (5%)

Soluble in HCl (10 mM)

Biochemical name

Ppack

Canonical smiles

C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NC(CCCN=C(N)N)C(=O)CCl

Isomeric smiles

C1C[C@H](N(C1)C(=O)[C@@H](CC2=CC=CC=C2)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl

InChi

InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/t15-,16+,17+/m1/s1

IUPAC Name

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide