Liraglutide
C172H265N43O51 — CID 175647779
View drug profile → liraglutideData last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-5-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-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-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxypropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxypropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxyethylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxypropylidene]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-(carboxymethylimino)-1-hydroxypentan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-6-hydroxyhexyl]imino-5-hydroxy-2-(1-hydroxyhexadecylideneamino)pentanoic acid
SMILES[H]/N=C(\O)CC[C@H](/N=C(\O)C/N=C(\O)[C@H](CCC(=O)O)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](Cc1ccc(O)cc1)/N=C(\O)[C@H](CO)/N=C(\O)[C@H](CO)/N=C(\O)[C@@H](/N=C(\O)[C@H](CC(=O)O)/N=C(\O)[C@H](CO)/N=C(\O)[C@@H](/N=C(\O)[C@H](Cc1ccccc1)/N=C(\O)[C@@H](/N=C(\O)C/N=C(\O)[C@H](CCC(=O)O)/N=C(\O)[C@H](C)/N=C(\O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)/C(O)=N/[C@@H](C)/C(O)=N/[C@@H](C)/C(O)=N/[C@@H](CCCC/N=C(\O)CC[C@H](/N=C(\O)CCCCCCCCCCCCCCC)C(=O)O)/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@@H](Cc1ccccc1)/C(O)=N/[C@H](/C(O)=N/[C@@H](C)/C(O)=N/[C@@H](Cc1c[nH]c2ccccc12)/C(O)=N/[C@@H](CC(C)C)/C(O)=N/[C@H](/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/C/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/CC(=O)O)C(C)C)[C@@H](C)CC
InChIInChI=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
InChIKeyYSDQQAXHVYUZIW-QCIJIYAXSA-N
MW3751.26 g/mol
LogP17.78
Rot. Bonds130
About Liraglutide
Liraglutide (PubChem CID 175647779) has the molecular formula C172H265N43O51 and a molecular weight of 3751.26 g/mol. Its IUPAC name is (2S)-5-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-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-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxypropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxypropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxyethylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxypropylidene]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-(carboxymethylimino)-1-hydroxypentan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-6-hydroxyhexyl]imino-5-hydroxy-2-(1-hydroxyhexadecylideneamino)pentanoic acid.
Molecular Properties
| Compound Name | Liraglutide |
|---|---|
| PubChem CID | 175647779 |
| Molecular Formula | C172H265N43O51 |
| Molecular Weight | 3751.26 g/mol |
| Exact Mass | 3748.95 |
| IUPAC Name | (2S)-5-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-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-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxypropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxypropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxyethylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxypropylidene]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-(carboxymethylimino)-1-hydroxypentan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-6-hydroxyhexyl]imino-5-hydroxy-2-(1-hydroxyhexadecylideneamino)pentanoic acid |
| SMILES | [H]/N=C(\O)CC[C@H](/N=C(\O)C/N=C(\O)[C@H](CCC(=O)O)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](Cc1ccc(O)cc1)/N=C(\O)[C@H](CO)/N=C(\O)[C@H](CO)/N=C(\O)[C@@H](/N=C(\O)[C@H](CC(=O)O)/N=C(\O)[C@H](CO)/N=C(\O)[C@@H](/N=C(\O)[C@H](Cc1ccccc1)/N=C(\O)[C@@H](/N=C(\O)C/N=C(\O)[C@H](CCC(=O)O)/N=C(\O)[C@H](C)/N=C(\O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)/C(O)=N/[C@@H](C)/C(O)=N/[C@@H](C)/C(O)=N/[C@@H](CCCC/N=C(\O)CC[C@H](/N=C(\O)CCCCCCCCCCCCCCC)C(=O)O)/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@@H](Cc1ccccc1)/C(O)=N/[C@H](/C(O)=N/[C@@H](C)/C(O)=N/[C@@H](Cc1c[nH]c2ccccc12)/C(O)=N/[C@@H](CC(C)C)/C(O)=N/[C@H](/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/C/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/CC(=O)O)C(C)C)[C@@H](C)CC |
| 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 |
| XLogP | 17.78 |
| TPSA | 1626.43 Ų |
| H-Bond Donors | 55 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 130 |
| Heavy Atoms | 266 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3751.26 |
| LogP ≤ 5 | 17.78 |
| H-Bond Donors ≤ 5 | 55 |
| H-Bond Acceptors ≤ 10 | 49 |
Related Compounds
Frequently Asked Questions
What is the IUPAC name of Liraglutide?
The IUPAC name of Liraglutide (CID 175647779) is (2S)-5-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-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-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxypropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxypropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxyethylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxypropylidene]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-(carboxymethylimino)-1-hydroxypentan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-6-hydroxyhexyl]imino-5-hydroxy-2-(1-hydroxyhexadecylideneamino)pentanoic acid.
What is the SMILES notation for Liraglutide?
The canonical SMILES for Liraglutide is [H]/N=C(\O)CC[C@H](/N=C(\O)C/N=C(\O)[C@H](CCC(=O)O)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](Cc1ccc(O)cc1)/N=C(\O)[C@H](CO)/N=C(\O)[C@H](CO)/N=C(\O)[C@@H](/N=C(\O)[C@H](CC(=O)O)/N=C(\O)[C@H](CO)/N=C(\O)[C@@H](/N=C(\O)[C@H](Cc1ccccc1)/N=C(\O)[C@@H](/N=C(\O)C/N=C(\O)[C@H](CCC(=O)O)/N=C(\O)[C@H](C)/N=C(\O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)/C(O)=N/[C@@H](C)/C(O)=N/[C@@H](C)/C(O)=N/[C@@H](CCCC/N=C(\O)CC[C@H](/N=C(\O)CCCCCCCCCCCCCCC)C(=O)O)/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@@H](Cc1ccccc1)/C(O)=N/[C@H](/C(O)=N/[C@@H](C)/C(O)=N/[C@@H](Cc1c[nH]c2ccccc12)/C(O)=N/[C@@H](CC(C)C)/C(O)=N/[C@H](/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/C/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/CC(=O)O)C(C)C)[C@@H](C)CC.
What is the InChIKey of Liraglutide?
The InChIKey is YSDQQAXHVYUZIW-QCIJIYAXSA-N. The full InChI is 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.
What are the key properties of Liraglutide?
Liraglutide has a molecular weight of 3751.26 g/mol, XLogP of 17.78, 130 rotatable bonds, 55 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for Liraglutide is sourced from PubChem (CID 175647779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules: N · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 175647779 — identifiers, structure, computed properties (public domain)
- DrugCentral drug card 4164 — approved-drug record (CC BY-SA 4.0)
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