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Papain Inhibitor acetate

CAT: 0127-BUP12995-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12995-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2760881-51-2
Synonyms
GGYR, Papain Inhibitor acetate (70195-20-9 free base), Gly-Gly-Tyr-Arg
Purity
=98%
Smiles
CC(O)=O.N=C(N)NCCC[C@@H](C(O)=O)NC([C@H](CC1=CC=C(O)C=C1)NC(CNC(CN)=O)=O)=O

Chemical Information

Papain Inhibitor acetate
CAS Number2760881-51-2
PubChem CID163285854
IUPAC Nameacetic acid;(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular FormulaC21H33N7O8
Molecular Weight511.5
Topological Polar Surface Area273
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Heavy Atom Count36
Formal Charge0
Complexity706
SMILES
CC(=O)O.C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)CN)O
InChI
InChI=1S/C19H29N7O6.C2H4O2/c20-9-15(28)24-10-16(29)25-14(8-11-3-5-12(27)6-4-11)17(30)26-13(18(31)32)2-1-7-23-19(21)22;1-2(3)4/h3-6,13-14,27H,1-2,7-10,20H2,(H,24,28)(H,25,29)(H,26,30)(H,31,32)(H4,21,22,23);1H3,(H,3,4)/t13-,14-;/m0./s1
InChIKey
POEYCUANPQRTKX-IODNYQNNSA-N
Chemical Structure
2D Structure
2D structure of Papain Inhibitor acetate
CAS: 2760881-51-2
CID: 163285854
Formula: C21H33N7O8
MW: 511.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight511.5
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Exact Mass511.23906104
Monoisotopic Mass511.23906104
Topological Polar Surface Area273 Ų
Heavy Atom Count36
Formal Charge0
Complexity706
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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