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Liraglutide

PubChem CID: 16134956

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Compound Synonyms Liraglutide, 204656-20-2, NN2211, victoza, Liraglutida, NN-2211, Liraglutidum, NN 2211, Liraglutidum [INN-Latin], Liraglutida [INN-Spanish], NNC 90-1170, UNII-839I73S42A, HSDB 8205, Liraglutide (rDNA origin), NNC-90-1170, CHEMBL4084119, Saxenda, CHEBI:71193, DTXSID60174433, 839I73S42A, NN-9924, N26-(Hexadecanoyl-gamma-glutamyle)-(34-arginine)GLP-1-(7-37)-peptide, Liraglutidum (INN-Latin), Liraglutida (INN-Spanish), N26-(Hexadecanoyl-gamma-glutamyle)-(34-arginine)glucagon-like-peptide-1-(7-37)-peptide, Arg34Lys26-(N-epsilon-(gamma-Glu(N-alpha-hexadecanoyl)))-GLP-1(7-37), N(sup 26)-(Hexadecanoyl-gamma-glutamyle)-(34-arginine)GLP-1-(7-37)-peptide, Liraglutide recombinant, Liraglutide?, L-Histidyl-L-alanyl-L-a-glutamylglycyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-L-a-aspartyl-L-valyl-L-seryl-L-seryl-L-tyrosyl-L-leucyl-L-a-glutamylglycyl-L-glutaminyl-L-alanyl-L-alanyl-N6-[N-(1-oxohexadecyl)-L-?-glutamyl]-L-lysyl-L-a-glutamyl-L-phenylalanyl-L-isoleucyl-L-alanyl-L-tryptophyl-L-leucyl-L-valyl-L-arginylglycyl-L-arginylglycine, Liraglutide [USAN:INN:BAN:JAN], Liraglutidum (Latin), LIRAGLUTIDE (MART.), GTPL1133, DTXCID6096924, A10BJ02, EX-A2418, BDBM50240819, NN9924, AKOS037435224, AS-56276, DA-65005, FL109949, XULTOPHY 100/3.6 COMPONENT LIRAGLUTIDE, LIRAGLUTIDE COMPONENT OF XULTOPHY 100/3.6, NN2211, (Lys(?-Glu-palmitoyl)(2)?,Arg(3)?)-GLP-1 (7-37), ARG(SUP 34)LYS(SUP 26)-(N-epsilon-(gamma-GLU(N-alpha-HEXADECANOYL)))-GLP-1(7-37), N(SUP epsilon26)-(N-HEXADECANOYL-L-gamma-GLUTAMYL)-(34-L-ARGININE)GLUCAGON-LIKE PEPTIDE 1-(7-37)-PEPTIDE, N26-(N-Hexadecanoyl-L-gamma-glutamyl)-(34-L-arginine)glucagon-like peptide 1-(7-37)-peptide
Topological Polar Surface Area 1510.0
Hydrogen Bond Donor Count 54.0
Heavy Atom Count 266.0
Isotope Atom Count 0.0
Molecular Complexity 8760.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 31.0
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
Prediction Hob 0.0
Target Id NPT101
Xlogp -3.4
Molecular Formula C172H265N43O51
Prediction Swissadme 0.0
Inchi Key YSDQQAXHVYUZIW-QCIJIYAXSA-N
Fcsp3 0.5930232558139535
Logs -3.634
Rotatable Bond Count 132.0
Logd 2.109
Compound Name Liraglutide
Prediction Hob Swissadme 0.0
Exact Mass 3749.95
Formal Charge 0.0
Monoisotopic Mass 3748.95
Hydrogen Bond Acceptor Count 55.0
Molecular Weight 3751.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 31.0
Total Bond Stereocenter Count 0.0
Esol -23.338946956390863
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
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
Nring 0.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients
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