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PPACK dihydrochloride

CAT: 0024-sc-201291BSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-201291BSize:100 mg
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CAS Number
142036-63-3

Chemical Information

Ppack, dihydrochloride
CAS Number142036-63-3
PubChem CID167996142
IUPAC Name1-(2-amino-3-phenylpropanoyl)-N-[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide;dihydrochloride
Molecular FormulaC21H33Cl3N6O3
Molecular Weight523.9
Topological Polar Surface Area157
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count33
Formal Charge0
Complexity649
SMILES
C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NC(CCCN=C(N)N)C(=O)CCl.Cl.Cl
InChI
InChI=1S/C21H31ClN6O3.2ClH/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);2*1H
InChIKey
XKDCRQWZLPWLFG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ppack, dihydrochloride
CAS: 142036-63-3
CID: 167996142
Formula: C21H33Cl3N6O3
MW: 523.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight523.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass522.167972
Monoisotopic Mass522.167972
Topological Polar Surface Area157 Ų
Heavy Atom Count33
Formal Charge0
Complexity649
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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