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JB-95

CAT: 0931-TP3499-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TP3499-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1873323-60-4
Target
Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
JB-95 is a β-hairpin macrocyclic peptide that exhibits potent antibacterial activity against Escherichia coli. It selectively disrupts the outer membrane of E. coli without affecting the inner membrane.
Smiles
C(C=1C=2C(NC1)=CC=CC2)[C@@H]3NC(=O)[C@]4(N(C(=O)[C@@]5(N(C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC=6C=7C(NC6)=CC=CC7)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@]([C@H](CC)C)(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@]([C@H](CC)C)(NC(=O)[C@H](CCCNC(=N)N)NC3=O)[H])[H])CCC5)[H])CCC4)[H]
Molecular Formula
C92H151N35O14
Molecular Weight
1971.41
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

cyclo[Arg-Arg-D-Pro-Pro-Trp-Arg-Ile-Arg-Ile-D-Arg-Trp-Lys-Arg-Leu]
CAS Number1873323-60-4
PubChem CID169494554
IUPAC Name1-[3-[(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-21-(4-aminobutyl)-30,36-bis[(2S)-butan-2-yl]-9,12,18,27,33-pentakis(3-carbamimidamidopropyl)-24,42-bis(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-39-yl]propyl]guanidine
Molecular FormulaC92H151N35O14
Molecular Weight1971.4
XLogP-0.7
Topological Polar Surface Area819
Hydrogen Bond Donor Count33
Hydrogen Bond Acceptor Count21
Rotatable Bond Count44
Heavy Atom Count141
Formal Charge0
Complexity4230
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CC4=CNC5=CC=CC=C54)CCCNC(=N)N)CCCNC(=N)N)CC(C)C)CCCNC(=N)N)CCCCN)CC6=CNC7=CC=CC=C76)CCCNC(=N)N)[C@@H](C)CC)CCCNC(=N)N
InChI
InChI=1S/C92H151N35O14/c1-7-51(5)71-83(138)118-62(30-17-39-108-89(98)99)76(131)122-67(46-53-48-112-57-25-11-9-23-55(53)57)80(135)115-59(27-13-14-36-93)73(128)114-61(29-16-38-107-88(96)97)75(130)121-66(45-50(3)4)79(134)116-60(28-15-37-106-87(94)95)74(129)120-65(33-20-42-111-92(104)105)85(140)127-44-22-35-70(127)86(141)126-43-21-34-69(126)82(137)123-68(47-54-49-113-58-26-12-10-24-56(54)58)81(136)117-63(31-18-40-109-90(100)101)77(132)124-72(52(6)8-2)84(139)119-64(78(133)125-71)32-19-41-110-91(102)103/h9-12,23-26,48-52,59-72,112-113H,7-8,13-22,27-47,93H2,1-6H3,(H,114,128)(H,115,135)(H,116,134)(H,117,136)(H,118,138)(H,119,139)(H,120,129)(H,121,130)(H,122,131)(H,123,137)(H,124,132)(H,125,133)(H4,94,95,106)(H4,96,97,107)(H4,98,99,108)(H4,100,101,109)(H4,102,103,110)(H4,104,105,111)/t51-,52-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-,69-,70+,71-,72-/m0/s1
InChIKey
PBWUFSKENUQBOP-XYWRYERPSA-N
Chemical Structure
2D Structure
2D structure of cyclo[Arg-Arg-D-Pro-Pro-Trp-Arg-Ile-Arg-Ile-D-Arg-Trp-Lys-Arg-Leu]
CAS: 1873323-60-4
CID: 169494554
Formula: C92H151N35O14
MW: 1971.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1971.4
XLogP3-0.7
Hydrogen Bond Donor Count33
Hydrogen Bond Acceptor Count21
Rotatable Bond Count44
Exact Mass1970.21797463
Monoisotopic Mass1970.21797463
Topological Polar Surface Area819 Ų
Heavy Atom Count141
Formal Charge0
Complexity4230
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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