Tiplimotide

CAT: 0931-TP2355-02Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0931-TP2355-02Size:500 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

178823-49-9

Bioactivity

Tiplimotide is an altered peptide ligand (APL) .

Smiles

C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC1=CC=CC=C1)NC([C@@H](NC([C@H](CC2=CN=CN2)NC([C@@H](NC([C@@H](NC(=O)[C@H]3N(C([C@H](CCCCN)NC([C@@H](C)N)=O)=O)CCC3)[C@H](C)C)=O)C(C)C)=O)=O)CC(C)C)=O)=O)C)=O)CC(N)=O)=O)[C@H](CC)C)=O)C(C)C)=O)[C@@H](C)O)(=O)N4[C@H](C(N[C@H](C(N[C@H](C(=O)N5[C@H](C(O)=O)CCC5)[C@@H](C)O)=O)CCCNC(=N)N)=O)CCC4

Molecular Formula

C87H142N24O21

Molecular Weight

1860.21

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Tiplimotide

Tiplimotide has been used in trials studying the treatment of Multiple Sclerosis.

CAS Number	178823-49-9
PubChem CID	25080873
IUPAC Name	(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2R)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
Molecular Formula	C87H142N24O21
Molecular Weight	1860.2
XLogP	-3.4
Topological Polar Surface Area	705
Hydrogen Bond Donor Count	22
Hydrogen Bond Acceptor Count	25
Rotatable Bond Count	53
Heavy Atom Count	132
Formal Charge	0
Complexity	3980

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCCN)NC(=O)[C@@H](C)N

InChI

InChI=1S/C87H142N24O21/c1-15-47(10)67(82(127)105-66(46(8)9)81(126)108-69(51(14)113)84(129)110-35-23-29-60(110)77(122)97-54(28-21-33-94-87(91)92)72(117)107-68(50(13)112)85(130)111-36-24-31-62(111)86(131)132)106-76(121)59(40-63(90)114)99-71(116)49(12)96-73(118)57(38-52-25-17-16-18-26-52)101-74(119)56(37-43(2)3)100-75(120)58(39-53-41-93-42-95-53)102-79(124)64(44(4)5)104-80(125)65(45(6)7)103-78(123)61-30-22-34-109(61)83(128)55(27-19-20-32-88)98-70(115)48(11)89/h16-18,25-26,41-51,54-62,64-69,112-113H,15,19-24,27-40,88-89H2,1-14H3,(H2,90,114)(H,93,95)(H,96,118)(H,97,122)(H,98,115)(H,99,116)(H,100,120)(H,101,119)(H,102,124)(H,103,123)(H,104,125)(H,105,127)(H,106,121)(H,107,117)(H,108,126)(H,131,132)(H4,91,92,94)/t47-,48+,49-,50+,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,64-,65-,66-,67-,68-,69-/m0/s1

InChIKey

NITUEMISTORFON-PPFXTMJRSA-N

Chemical Structure

2D Structure

CAS: 178823-49-9

CID: 25080873

Formula: C87H142N24O21

MW: 1860.2

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1860.2
XLogP3	-3.4
Hydrogen Bond Donor Count	22
Hydrogen Bond Acceptor Count	25
Rotatable Bond Count	53
Exact Mass	1859.07813764
Monoisotopic Mass	1859.07813764
Topological Polar Surface Area	705 Å²
Heavy Atom Count	132
Formal Charge	0
Complexity	3980
Isotope Atom Count	0
Defined Atom Stereocenter Count	20
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
GTR19036753-01	Tiplimotide

Tiplimotide

Chemical Information

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