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Aurein 3.2

CAT: 0931-T80302-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T80302-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
302343-14-2
Target
Antibiotic, Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
Aurein 3.2 is an antimicrobial peptide with antibiotic properties and exhibits anticancer activity [1].
Smiles
[C@H](CC1=CC=CC=C1)(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@@H](CC2=CN=CN2)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H]([C@H](CC)C)C(N)=O)=O)CO)=O)CO)=O)C)=O)[C@H](CC)C)=O)=O)=O)C)=O)[C@H](CC)C)=O)CCCCN)=O)CCCCN)=O)C(C)C)=O)[C@H](CC)C)=O)CC(O)=O)=O)NC([C@@H](NC(CN)=O)CC(C)C)=O
Molecular Formula
C82H138N22O21
Molecular Weight
1768.11
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Aurein 3.2
CAS Number302343-14-2
PubChem CID102007757
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Molecular FormulaC82H138N22O21
Molecular Weight1768.1
XLogP-3
Topological Polar Surface Area693
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count25
Rotatable Bond Count60
Heavy Atom Count125
Formal Charge0
Complexity3540
SMILES
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)CN
InChI
InChI=1S/C82H138N22O21/c1-15-44(9)64(68(86)111)101-78(121)59(40-106)99-77(120)58(39-105)98-70(113)49(14)91-81(124)66(46(11)17-3)103-75(118)56(34-51-37-87-41-89-51)93-61(108)38-88-69(112)48(13)90-80(123)65(45(10)16-2)102-72(115)53(29-23-25-31-84)94-71(114)52(28-22-24-30-83)95-79(122)63(43(7)8)100-82(125)67(47(12)18-4)104-76(119)57(35-62(109)110)97-74(117)55(33-50-26-20-19-21-27-50)96-73(116)54(32-42(5)6)92-60(107)36-85/h19-21,26-27,37,41-49,52-59,63-67,105-106H,15-18,22-25,28-36,38-40,83-85H2,1-14H3,(H2,86,111)(H,87,89)(H,88,112)(H,90,123)(H,91,124)(H,92,107)(H,93,108)(H,94,114)(H,95,122)(H,96,116)(H,97,117)(H,98,113)(H,99,120)(H,100,125)(H,101,121)(H,102,115)(H,103,118)(H,104,119)(H,109,110)/t44-,45-,46-,47-,48-,49-,52-,53-,54-,55-,56-,57-,58-,59-,63-,64-,65-,66-,67-/m0/s1
InChIKey
AZJGYRSVLGOODV-CPKQTTGZSA-N
Chemical Structure
2D Structure
2D structure of Aurein 3.2
CAS: 302343-14-2
CID: 102007757
Formula: C82H138N22O21
MW: 1768.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1768.1
XLogP3-3
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count25
Rotatable Bond Count60
Exact Mass1767.04068950
Monoisotopic Mass1767.04068950
Topological Polar Surface Area693 Ų
Heavy Atom Count125
Formal Charge0
Complexity3540
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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