General Information of the Compound
| Compound ID |
CP0417164
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| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,5S,8S,11S,19S)-11-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-3,6,9,13,20-pentaoxo-8-propan-2-yl-1,4,7,10,14-pentazacycloicos-19-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C157H229N41O48
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| Molecular Weight |
3458.798
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)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(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C157H229N41O48/c1-15-79(8)126(154(244)182-99-36-25-27-55-165-118(208)65-111(136(226)170-70-119(209)176-97(37-28-56-166-157(162)163)134(224)168-69-117(161)207)191-153(243)125(78(6)7)196-147(237)105(58-77(4)5)184-145(235)110(188-140(99)230)63-90-67-167-96-34-23-22-33-94(90)96)197-148(238)108(59-86-29-18-16-19-30-86)185-141(231)103(49-53-123(215)216)180-139(229)98(35-24-26-54-158)177-130(220)81(10)172-129(219)80(9)174-137(227)101(46-50-116(160)206)179-132(222)83(12)175-138(228)102(48-52-122(213)214)181-142(232)104(57-76(2)3)183-143(233)106(61-88-38-42-92(204)43-39-88)187-150(240)113(72-199)193-152(242)114(73-200)192-144(234)107(62-89-40-44-93(205)45-41-89)186-146(236)112(66-124(217)218)189-151(241)115(74-201)194-156(246)128(85(14)203)198-149(239)109(60-87-31-20-17-21-32-87)190-155(245)127(84(13)202)195-120(210)71-169-135(225)100(47-51-121(211)212)178-131(221)82(11)173-133(223)95(159)64-91-68-164-75-171-91/h16-23,29-34,38-45,67-68,75-85,95,97-115,125-128,167,199-205H,15,24-28,35-37,46-66,69-74,158-159H2,1-14H3,(H2,160,206)(H2,161,207)(H,164,171)(H,165,208)(H,168,224)(H,169,225)(H,170,226)(H,172,219)(H,173,223)(H,174,227)(H,175,228)(H,176,209)(H,177,220)(H,178,221)(H,179,222)(H,180,229)(H,181,232)(H,182,244)(H,183,233)(H,184,235)(H,185,231)(H,186,236)(H,187,240)(H,188,230)(H,189,241)(H,190,245)(H,191,243)(H,192,234)(H,193,242)(H,194,246)(H,195,210)(H,196,237)(H,197,238)(H,198,239)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H4,162,163,166)/t79-,80-,81-,82-,83-,84+,85+,95-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,125-,126-,127-,128-/m0/s1
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| InChIKey |
HVFLRBFDTJSEGD-GKBXHDRSSA-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