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PPACK 10mg

CAT: 0628-A16048-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A16048-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
71142-71-7

Chemical Information

Ppack
CAS Number71142-71-7
PubChem CID5311176
IUPAC Name(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
Molecular FormulaC21H31ClN6O3
Molecular Weight451.0
XLogP0.2
Topological Polar Surface Area157
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count31
Formal Charge0
Complexity649
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
InChIKey
KWPACVJPAFGBEQ-IKGGRYGDSA-N
Chemical Structure
2D Structure
2D structure of Ppack
CAS: 71142-71-7
CID: 5311176
Formula: C21H31ClN6O3
MW: 451.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight451.0
XLogP30.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass450.2146166
Monoisotopic Mass450.2146166
Topological Polar Surface Area157 Ų
Heavy Atom Count31
Formal Charge0
Complexity649
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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BML-PI117-0025PPACK
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