Dasiglucagon
C152H222N38O50 — CID 126961379
View drug profile → dasiglucagonData last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=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](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIInChI=1S/C152H222N38O50/c1-73(2)55-99(133(222)171-98(47-51-116(206)207)132(221)183-111(71-194)144(233)189-122(80(11)197)149(238)239)174-137(226)105(61-85-65-161-91-32-21-20-31-89(85)91)178-129(218)93(34-23-25-53-154)172-146(235)119(75(5)6)187-139(228)103(57-81-27-16-14-17-28-81)176-131(220)97(46-50-115(204)205)170-130(219)96(45-49-114(202)203)167-123(212)76(7)164-127(216)94(35-26-54-160-151(157)158)166-124(213)77(8)165-150(240)152(12,13)190-145(234)107(64-118(210)211)180-134(223)100(56-74(3)4)173-135(224)101(59-83-36-40-87(198)41-37-83)175-128(217)92(33-22-24-52-153)168-142(231)109(69-192)184-136(225)102(60-84-38-42-88(199)43-39-84)177-138(227)106(63-117(208)209)179-143(232)110(70-193)185-148(237)121(79(10)196)188-140(229)104(58-82-29-18-15-19-30-82)181-147(236)120(78(9)195)186-113(201)67-162-126(215)95(44-48-112(156)200)169-141(230)108(68-191)182-125(214)90(155)62-86-66-159-72-163-86/h14-21,27-32,36-43,65-66,72-80,90,92-111,119-122,161,191-199H,22-26,33-35,44-64,67-71,153-155H2,1-13H3,(H2,156,200)(H,159,163)(H,162,215)(H,164,216)(H,165,240)(H,166,213)(H,167,212)(H,168,231)(H,169,230)(H,170,219)(H,171,222)(H,172,235)(H,173,224)(H,174,226)(H,175,217)(H,176,220)(H,177,227)(H,178,218)(H,179,232)(H,180,223)(H,181,236)(H,182,214)(H,183,221)(H,184,225)(H,185,237)(H,186,201)(H,187,228)(H,188,229)(H,189,233)(H,190,234)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,238,239)(H4,157,158,160)/t76-,77-,78+,79+,80+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,119-,120-,121-,122-/m0/s1
InChIKeyRZRMFQMNPDPAIX-AJTOSFMRSA-N
MW3381.66 g/mol
LogP-14.68
Rot. Bonds109
About Dasiglucagon
Dasiglucagon (PubChem CID 126961379) has the molecular formula C152H222N38O50 and a molecular weight of 3381.66 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | Dasiglucagon |
|---|---|
| PubChem CID | 126961379 |
| Molecular Formula | C152H222N38O50 |
| Molecular Weight | 3381.66 g/mol |
| Exact Mass | 3379.60 |
| IUPAC Name | (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=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](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C |
| InChI | InChI=1S/C152H222N38O50/c1-73(2)55-99(133(222)171-98(47-51-116(206)207)132(221)183-111(71-194)144(233)189-122(80(11)197)149(238)239)174-137(226)105(61-85-65-161-91-32-21-20-31-89(85)91)178-129(218)93(34-23-25-53-154)172-146(235)119(75(5)6)187-139(228)103(57-81-27-16-14-17-28-81)176-131(220)97(46-50-115(204)205)170-130(219)96(45-49-114(202)203)167-123(212)76(7)164-127(216)94(35-26-54-160-151(157)158)166-124(213)77(8)165-150(240)152(12,13)190-145(234)107(64-118(210)211)180-134(223)100(56-74(3)4)173-135(224)101(59-83-36-40-87(198)41-37-83)175-128(217)92(33-22-24-52-153)168-142(231)109(69-192)184-136(225)102(60-84-38-42-88(199)43-39-84)177-138(227)106(63-117(208)209)179-143(232)110(70-193)185-148(237)121(79(10)196)188-140(229)104(58-82-29-18-15-19-30-82)181-147(236)120(78(9)195)186-113(201)67-162-126(215)95(44-48-112(156)200)169-141(230)108(68-191)182-125(214)90(155)62-86-66-159-72-163-86/h14-21,27-32,36-43,65-66,72-80,90,92-111,119-122,161,191-199H,22-26,33-35,44-64,67-71,153-155H2,1-13H3,(H2,156,200)(H,159,163)(H,162,215)(H,164,216)(H,165,240)(H,166,213)(H,167,212)(H,168,231)(H,169,230)(H,170,219)(H,171,222)(H,172,235)(H,173,224)(H,174,226)(H,175,217)(H,176,220)(H,177,227)(H,178,218)(H,179,232)(H,180,223)(H,181,236)(H,182,214)(H,183,221)(H,184,225)(H,185,237)(H,186,201)(H,187,228)(H,188,229)(H,189,233)(H,190,234)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,238,239)(H4,157,158,160)/t76-,77-,78+,79+,80+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,119-,120-,121-,122-/m0/s1 |
| InChIKey | RZRMFQMNPDPAIX-AJTOSFMRSA-N |
| XLogP | -14.68 |
| TPSA | 1448.19 Ų |
| H-Bond Donors | 52 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 109 |
| Heavy Atoms | 240 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3381.66 |
| LogP ≤ 5 | -14.68 |
| H-Bond Donors ≤ 5 | 52 |
| H-Bond Acceptors ≤ 10 | 49 |
Related Compounds
Frequently Asked Questions
What is the IUPAC name of Dasiglucagon?
The IUPAC name of Dasiglucagon (CID 126961379) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for Dasiglucagon?
The canonical SMILES for Dasiglucagon is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=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](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C.
What is the InChIKey of Dasiglucagon?
The InChIKey is RZRMFQMNPDPAIX-AJTOSFMRSA-N. The full InChI is InChI=1S/C152H222N38O50/c1-73(2)55-99(133(222)171-98(47-51-116(206)207)132(221)183-111(71-194)144(233)189-122(80(11)197)149(238)239)174-137(226)105(61-85-65-161-91-32-21-20-31-89(85)91)178-129(218)93(34-23-25-53-154)172-146(235)119(75(5)6)187-139(228)103(57-81-27-16-14-17-28-81)176-131(220)97(46-50-115(204)205)170-130(219)96(45-49-114(202)203)167-123(212)76(7)164-127(216)94(35-26-54-160-151(157)158)166-124(213)77(8)165-150(240)152(12,13)190-145(234)107(64-118(210)211)180-134(223)100(56-74(3)4)173-135(224)101(59-83-36-40-87(198)41-37-83)175-128(217)92(33-22-24-52-153)168-142(231)109(69-192)184-136(225)102(60-84-38-42-88(199)43-39-84)177-138(227)106(63-117(208)209)179-143(232)110(70-193)185-148(237)121(79(10)196)188-140(229)104(58-82-29-18-15-19-30-82)181-147(236)120(78(9)195)186-113(201)67-162-126(215)95(44-48-112(156)200)169-141(230)108(68-191)182-125(214)90(155)62-86-66-159-72-163-86/h14-21,27-32,36-43,65-66,72-80,90,92-111,119-122,161,191-199H,22-26,33-35,44-64,67-71,153-155H2,1-13H3,(H2,156,200)(H,159,163)(H,162,215)(H,164,216)(H,165,240)(H,166,213)(H,167,212)(H,168,231)(H,169,230)(H,170,219)(H,171,222)(H,172,235)(H,173,224)(H,174,226)(H,175,217)(H,176,220)(H,177,227)(H,178,218)(H,179,232)(H,180,223)(H,181,236)(H,182,214)(H,183,221)(H,184,225)(H,185,237)(H,186,201)(H,187,228)(H,188,229)(H,189,233)(H,190,234)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,238,239)(H4,157,158,160)/t76-,77-,78+,79+,80+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,119-,120-,121-,122-/m0/s1.
What are the key properties of Dasiglucagon?
Dasiglucagon has a molecular weight of 3381.66 g/mol, XLogP of -14.68, 109 rotatable bonds, 52 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for Dasiglucagon is sourced from PubChem (CID 126961379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules: D · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 126961379 — identifiers, structure, computed properties (public domain)
- DrugCentral drug card 5447 — approved-drug record (CC BY-SA 4.0)
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