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L57

CAT: 0931-TP2734-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TP2734-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2378836-93-0
Target
LDLR
Related Pathways
Metabolism
Bioactivity
L57 is a high affinity low-density lipoprotein receptor-related protein 1 (LRP1) with a Ki value of 45 nM. The compound has excellent blood-brain barrier (BBB) ​​permeability and plasma stability and can be used as a carrier for central nervous system drug delivery.
Smiles
C([C@@H](C(=O)N1[C@H](C(N[C@H](C(N[C@@H](CC2=CN=CN2)C(N[C@@H](CC3=CC=CC=C3)C(N[C@H](C(N[C@H](C(N[C@@H](CC4=CN=CN4)C(N[C@H](C(N[C@@H](CC5=CC=CC=C5)C(N[C@@H](CC6=CC=C(O)C=C6)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](C(N[C@@H](CC7=CN=CN7)C(O)=O)=O)CCCCN)=O)=O)CC(C)C)=O)CCCCN)=O)CC(C)C)=O)[C@H](CC)C)=O)CO)=O)=O)=O)[C@@H](C)O)=O)=O)CCCCN)=O)CC(O)=O)=O)=O)=O)CCCCN)=O)CCC1)NC([C@H]([C@@H](C)O)N)=O)C=8C=9C(NC8)=CC=CC9
Molecular Formula
C120H175N31O27
Molecular Weight
2483.87
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

L-Histidine, L-threonyl-L-tryptophyl-L-prolyl-L-lysyl-L-histidyl-L-phenylalanyl-L-|A-aspartyl-L-lysyl-L-histidyl-L-threonyl-L-phenylalanyl-L-tyrosyl-L-seryl-L-isoleucyl-L-leucyl-L-lysyl-L-leucylglycyl-L-lysyl-
CAS Number2378836-93-0
PubChem CID172407977
IUPAC Name(3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
Molecular FormulaC120H175N31O27
Molecular Weight2483.9
XLogP-4.9
Topological Polar Surface Area932
Hydrogen Bond Donor Count33
Hydrogen Bond Acceptor Count35
Rotatable Bond Count79
Heavy Atom Count178
Formal Charge0
Complexity5300
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CN=CN6)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC8=CNC9=CC=CC=C98)NC(=O)[C@H]([C@@H](C)O)N
InChI
InChI=1S/C120H175N31O27/c1-9-68(6)100(117(174)144-86(48-67(4)5)107(164)135-82(34-19-23-43-122)104(161)138-85(47-66(2)3)102(159)130-61-97(156)134-81(33-18-22-42-121)103(160)147-94(120(177)178)55-77-60-128-65-133-77)149-114(171)95(62-152)148-110(167)88(51-73-38-40-78(155)41-39-73)139-109(166)89(50-72-29-14-11-15-30-72)145-118(175)101(70(8)154)150-113(170)91(54-76-59-127-64-132-76)142-105(162)83(35-20-24-44-123)136-112(169)92(56-98(157)158)143-108(165)87(49-71-27-12-10-13-28-71)140-111(168)90(53-75-58-126-63-131-75)141-106(163)84(36-21-25-45-124)137-115(172)96-37-26-46-151(96)119(176)93(146-116(173)99(125)69(7)153)52-74-57-129-80-32-17-16-31-79(74)80/h10-17,27-32,38-41,57-60,63-70,81-96,99-101,129,152-155H,9,18-26,33-37,42-56,61-62,121-125H2,1-8H3,(H,126,131)(H,127,132)(H,128,133)(H,130,159)(H,134,156)(H,135,164)(H,136,169)(H,137,172)(H,138,161)(H,139,166)(H,140,168)(H,141,163)(H,142,162)(H,143,165)(H,144,174)(H,145,175)(H,146,173)(H,147,160)(H,148,167)(H,149,171)(H,150,170)(H,157,158)(H,177,178)/t68-,69+,70+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-,101-/m0/s1
InChIKey
LWHYGGLTWVCJBY-KVEWUFNGSA-N
Chemical Structure
2D Structure
2D structure of L-Histidine, L-threonyl-L-tryptophyl-L-prolyl-L-lysyl-L-histidyl-L-phenylalanyl-L-|A-aspartyl-L-lysyl-L-histidyl-L-threonyl-L-phenylalanyl-L-tyrosyl-L-seryl-L-isoleucyl-L-leucyl-L-lysyl-L-leucylglycyl-L-lysyl-
CAS: 2378836-93-0
CID: 172407977
Formula: C120H175N31O27
MW: 2483.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2483.9
XLogP3-4.9
Hydrogen Bond Donor Count33
Hydrogen Bond Acceptor Count35
Rotatable Bond Count79
Exact Mass2483.3307243
Monoisotopic Mass2482.3273694
Topological Polar Surface Area932 Ų
Heavy Atom Count178
Formal Charge0
Complexity5300
Isotope Atom Count0
Defined Atom Stereocenter Count22
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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