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Liraglutide

CAT: 0926-FL109949-04Size: 10 mgDry Ice: NoHazardous: No
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CAS Number
204656-20-2
Synonyms
NN2211; (Lys (γ-Glu-palmitoyl) 26, Arg34) -GLP-1 (7-37)
MDL Number
MFCD31689263
Smiles
CCCCCCCCCCCCCCCC (=O) N[C@@H] (CCC (=O) NCCCC[C@@H] (C (=O) N[C@@H] (CCC (=O) O) C (=O) N[C@@H] (CC1=CC=CC=C1) C (=O) N[C@@H] ([C@@H] (C) CC) C (=O) N[C@@H] (C) C (=O) N[C@@H] (CC2=CNC3=CC=CC=C32) C (=O) N[C@@H] (CC (C) C) C (=O) N[C@@H] (C (C) C) C (=O) N[C@@H] (CCCNC (=N) N) C (=O) NCC (=O) N[C@@H] (CCCNC (=N) N) C (=O) NCC (=O) O) NC (=O) [C@H] (C) NC (=O) [C@H] (C) NC (=O) [C@H] (CCC (=O) N) NC (=O) CNC (=O) [C@H] (CCC (=O) O) NC (=O) [C@H] (CC (C) C) NC (=O) [C@H] (CC4=CC=C (C=C4) O) NC (=O) [C@H] (CO) NC (=O) [C@H] (CO) NC (=O) [C@H] (C (C) C) NC (=O) [C@H] (CC (=O) O) NC (=O) [C@H] (CO) NC (=O) [C@H] ([C@@H] (C) O) NC (=O) [C@H] (CC5=CC=CC=C5) NC (=O) [C@H] ([C@@H] (C) O) NC (=O) CNC (=O) [C@H] (CCC (=O) O) NC (=O) [C@H] (C) NC (=O) [C@H] (CC6=CN=CN6) N) C (=O) O
Molecular Formula
C172H265N43O51
Molecular Weight
3,751.2 g/mol
Controlled
No

Chemical Information

Liraglutide

Liraglutide is a lipopeptide that is an analogue of human GLP-1 in which the lysine residue at position 27 is replaced by arginine and a hexadecanoyl group attached to the remaining lysine via a glutamic acid spacer. Used as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus. It has a role as a neuroprotective agent and a glucagon-like peptide-1 receptor agonist. It is a polypeptide and a lipopeptide.

CAS Number204656-20-2
PubChem CID16134956
IUPAC Name(2S)-5-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
Molecular FormulaC172H265N43O51
Molecular Weight3751
XLogP-3.4
Topological Polar Surface Area1510
Hydrogen Bond Donor Count54
Hydrogen Bond Acceptor Count55
Rotatable Bond Count132
Heavy Atom Count266
Formal Charge0
Complexity8760
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC6=CN=CN6)N)C(=O)O
InChI
InChI=1S/C172H265N43O51/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-53-129(224)195-116(170(265)266)59-64-128(223)180-68-41-40-50-111(153(248)199-115(62-67-135(232)233)154(249)204-120(73-100-44-33-31-34-45-100)159(254)214-140(93(11)19-2)167(262)192-97(15)146(241)201-122(76-103-79-183-108-49-39-38-48-106(103)108)157(252)203-118(72-90(5)6)158(253)212-138(91(7)8)165(260)200-110(52-43-70-182-172(177)178)149(244)184-81-130(225)193-109(51-42-69-181-171(175)176)148(243)187-84-137(236)237)196-144(239)95(13)189-143(238)94(12)191-152(247)114(58-63-127(174)222)194-131(226)82-185-151(246)113(61-66-134(230)231)198-155(250)117(71-89(3)4)202-156(251)119(75-102-54-56-105(221)57-55-102)205-162(257)124(85-216)208-164(259)126(87-218)209-166(261)139(92(9)10)213-161(256)123(78-136(234)235)206-163(258)125(86-217)210-169(264)142(99(17)220)215-160(255)121(74-101-46-35-32-36-47-101)207-168(263)141(98(16)219)211-132(227)83-186-150(245)112(60-65-133(228)229)197-145(240)96(14)190-147(242)107(173)77-104-80-179-88-188-104/h31-36,38-39,44-49,54-57,79-80,88-99,107,109-126,138-142,183,216-221H,18-30,37,40-43,50-53,58-78,81-87,173H2,1-17H3,(H2,174,222)(H,179,188)(H,180,223)(H,184,244)(H,185,246)(H,186,245)(H,187,243)(H,189,238)(H,190,242)(H,191,247)(H,192,262)(H,193,225)(H,194,226)(H,195,224)(H,196,239)(H,197,240)(H,198,250)(H,199,248)(H,200,260)(H,201,241)(H,202,251)(H,203,252)(H,204,249)(H,205,257)(H,206,258)(H,207,263)(H,208,259)(H,209,261)(H,210,264)(H,211,227)(H,212,253)(H,213,256)(H,214,254)(H,215,255)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,265,266)(H4,175,176,181)(H4,177,178,182)/t93-,94-,95-,96-,97-,98+,99+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,138-,139-,140-,141-,142-/m0/s1
InChIKey
YSDQQAXHVYUZIW-QCIJIYAXSA-N
Chemical Structure
2D Structure
2D structure of Liraglutide
CAS: 204656-20-2
CID: 16134956
Formula: C172H265N43O51
MW: 3751
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3751
XLogP3-3.4
Hydrogen Bond Donor Count54
Hydrogen Bond Acceptor Count55
Rotatable Bond Count132
Exact Mass3749.9498161
Monoisotopic Mass3748.9464612
Topological Polar Surface Area1510 Ų
Heavy Atom Count266
Formal Charge0
Complexity8760
Isotope Atom Count0
Defined Atom Stereocenter Count31
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
573266Liraglutide

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