General Information of the Compound
| Compound ID |
CP0873974
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| Compound Name |
(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S,39S,42S,45S,48S,51S,57S)-3-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-((1H-indol-3-yl)methyl)-30-amino-8-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-5,17-di-sec-butyl-26-carbamoyl-23-((R)-1-hydroxyethyl)-14-isobutyl-3,6,9,12,15,18,21,24-octaoxo-1-phenyl-4,7,10,13,16,19,22,25-octaazatriacontan-2-ylcarbamoyl)-33-(2-amino-2-oxoethyl)-57-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-48-benzyl-18-(biphenyl-4-ylmethyl)-27-sec-butyl-36-butyl-39-(2-carboxyethyl)-21,42-bis(carboxymethyl)-6-(3-guanidinopropyl)-30-((R)-1-hydroxyethyl)-45,51-bis(hydroxymethyl)-15,24-diisobutyl-9,12-dimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecaazanonapentacontane-1,59-dioic acid
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| Structure |
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| Formula |
C162H239N41O47
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| Molecular Weight |
3512.934
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| Canonical SMILES |
CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N[C@H](CC(N)=O)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](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)[C@H](C)CC)[C@@H](C)CC)[C@H](C)CC)[C@@H](C)O
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| InChI |
InChI=1S/C162H239N41O47/c1-18-22-44-100(183-141(230)103(53-55-124(213)214)184-149(238)114(69-126(217)218)195-156(245)118(77-205)198-146(235)107(61-89-37-26-23-27-38-89)190-155(244)117(76-204)180-123(212)75-175-138(227)113(68-125(215)216)179-122(211)74-174-137(226)97(164)65-95-73-171-78-176-95)139(228)192-112(67-121(167)210)154(243)203-133(88(17)207)161(250)201-131(84(13)21-4)159(248)196-105(59-80(7)8)144(233)194-116(71-128(221)222)151(240)188-108(63-91-48-50-93(51-49-91)92-41-30-25-31-42-92)145(234)186-104(58-79(5)6)143(232)178-85(14)135(224)177-86(15)136(225)182-101(47-36-57-172-162(169)170)140(229)193-115(70-127(219)220)150(239)189-109(62-90-39-28-24-29-40-90)153(242)200-130(83(12)20-3)158(247)197-111(66-120(166)209)148(237)191-110(64-94-72-173-98-45-33-32-43-96(94)98)147(236)187-106(60-81(9)10)152(241)199-129(82(11)19-2)157(246)185-102(52-54-119(165)208)142(231)202-132(87(16)206)160(249)181-99(134(168)223)46-34-35-56-163/h23-33,37-43,45,48-51,72-73,78-88,97,99-118,129-133,173,204-207H,18-22,34-36,44,46-47,52-71,74-77,163-164H2,1-17H3,(H2,165,208)(H2,166,209)(H2,167,210)(H2,168,223)(H,171,176)(H,174,226)(H,175,227)(H,177,224)(H,178,232)(H,179,211)(H,180,212)(H,181,249)(H,182,225)(H,183,230)(H,184,238)(H,185,246)(H,186,234)(H,187,236)(H,188,240)(H,189,239)(H,190,244)(H,191,237)(H,192,228)(H,193,229)(H,194,233)(H,195,245)(H,196,248)(H,197,247)(H,198,235)(H,199,241)(H,200,242)(H,201,250)(H,202,231)(H,203,243)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H4,169,170,172)/t82-,83+,84-,85-,86-,87-,88-,97-,99-,100?,101-,102+,103+,104-,105+,106+,107+,108?,109-,110+,111-,112+,113+,114+,115-,116+,117+,118+,129+,130-,131+,132+,133+/m1/s1
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| InChIKey |
CBCJAWYMDFRXEO-KBTXTKPESA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01356, Glucagon-like peptide 1 receptor
Protein ID: PT05688, Glucagon-like peptide 2 receptor