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IETP2

CAT: 0931-TP3115-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TP3115-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2314338-36-6
Target
LDLR
Related Pathways
Metabolism
Bioactivity
IETP2 targets low-density lipoprotein receptor-related protein 1 (LRP1) with a KD of 738 nM, making it useful for delivering drugs and imaging agents across the blood-labyrinth barrier (BLB) .
Smiles
C([C@@H](NC(CNC(CNC([C@H](CC1=CC=C(O)C=C1)NC([C@H](CC2=CC=CC=C2)NC([C@H]([C@@H](C)O)N)=O)=O)=O)=O)=O)CCCNC(=N)N)(=O)N3[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC4=CC=CC=C4)C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@@H](CC(O)=O)C(O)=O)=O)=O)CCCNC(=N)N)=O)CO)=O)CCCNC(=N)N)=O)[C@H](CC)C)=O)=O)CCCNC(=N)N)=O)CC(C)C)=O)=O)CC(N)=O)=O)CC(N)=O)=O)CCCNC(=N)N)=O)CCCCN)=O)CCC3
Molecular Formula
C107H171N39O29
Molecular Weight
2467.75
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

H-Thr-Phe-Tyr-Gly-Gly-Arg-Pro-Lys-Arg-Asn-Asn-Phe-Leu-Arg-Gly-Ile-Arg-Ser-Arg-Gly-Asp-OH
CAS Number2314338-36-6
PubChem CID175678581
IUPAC Name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]butanedioic acid
Molecular FormulaC107H171N39O29
Molecular Weight2467.7
XLogP-14.5
Topological Polar Surface Area1160
Hydrogen Bond Donor Count43
Hydrogen Bond Acceptor Count36
Rotatable Bond Count87
Heavy Atom Count175
Formal Charge0
Complexity5460
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H]([C@@H](C)O)N
InChI
InChI=1S/C107H171N39O29/c1-6-56(4)85(100(172)137-66(29-18-40-125-106(118)119)91(163)144-75(54-147)97(169)134-63(27-16-38-123-104(114)115)87(159)129-52-81(154)132-74(102(174)175)49-83(156)157)145-82(155)53-130-86(158)62(26-15-37-122-103(112)113)133-92(164)68(43-55(2)3)138-93(165)70(44-58-21-9-7-10-22-58)140-95(167)73(48-78(110)151)142-96(168)72(47-77(109)150)141-90(162)65(28-17-39-124-105(116)117)135-89(161)64(25-13-14-36-108)136-98(170)76-31-20-42-146(76)101(173)67(30-19-41-126-107(120)121)131-80(153)51-127-79(152)50-128-88(160)69(46-60-32-34-61(149)35-33-60)139-94(166)71(45-59-23-11-8-12-24-59)143-99(171)84(111)57(5)148/h7-12,21-24,32-35,55-57,62-76,84-85,147-149H,6,13-20,25-31,36-54,108,111H2,1-5H3,(H2,109,150)(H2,110,151)(H,127,152)(H,128,160)(H,129,159)(H,130,158)(H,131,153)(H,132,154)(H,133,164)(H,134,169)(H,135,161)(H,136,170)(H,137,172)(H,138,165)(H,139,166)(H,140,167)(H,141,162)(H,142,168)(H,143,171)(H,144,163)(H,145,155)(H,156,157)(H,174,175)(H4,112,113,122)(H4,114,115,123)(H4,116,117,124)(H4,118,119,125)(H4,120,121,126)/t56-,57+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,84-,85-/m0/s1
InChIKey
AVLOGIQNFHIXJX-CHPYITEUSA-N
Chemical Structure
2D Structure
2D structure of H-Thr-Phe-Tyr-Gly-Gly-Arg-Pro-Lys-Arg-Asn-Asn-Phe-Leu-Arg-Gly-Ile-Arg-Ser-Arg-Gly-Asp-OH
CAS: 2314338-36-6
CID: 175678581
Formula: C107H171N39O29
MW: 2467.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2467.7
XLogP3-14.5
Hydrogen Bond Donor Count43
Hydrogen Bond Acceptor Count36
Rotatable Bond Count87
Exact Mass2467.3138454
Monoisotopic Mass2466.3104906
Topological Polar Surface Area1160 Ų
Heavy Atom Count175
Formal Charge0
Complexity5460
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

Alternative Products

CatalogName
HY-P10911IETP2

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