General Information of the Compound
| Compound ID |
CP0478157
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| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-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-5-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]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1-hexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C163H241N45O50S2
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| Molecular Weight |
3695.12
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| Canonical SMILES |
CCCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C1=O
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| InChI |
InChI=1S/C163H241N45O50S2/c1-12-13-14-25-55-208-125(223)69-119(161(208)258)260-77-118(157(254)185-100(46-49-121(167)219)139(236)195-111(66-126(224)225)147(244)192-107(59-85-28-17-15-18-29-85)150(247)205-129(81(6)7)158(255)187-101(47-50-122(168)220)140(237)193-109(63-89-70-178-95-33-22-21-32-93(89)95)146(243)189-103(57-79(2)3)142(239)186-102(51-56-259-11)141(238)194-110(65-123(169)221)152(249)206-130(82(8)213)133(170)230)203-138(235)98(36-27-54-177-163(173)174)181-136(233)97(35-26-53-176-162(171)172)183-155(252)116(75-211)201-149(246)113(68-128(228)229)196-143(240)104(58-80(4)5)188-144(241)105(61-87-37-41-91(216)42-38-87)190-137(234)96(34-23-24-52-164)182-154(251)115(74-210)200-145(242)106(62-88-39-43-92(217)44-40-88)191-148(245)112(67-127(226)227)197-156(253)117(76-212)202-160(257)132(84(10)215)207-151(248)108(60-86-30-19-16-20-31-86)198-159(256)131(83(9)214)204-124(222)72-179-135(232)99(45-48-120(166)218)184-153(250)114(73-209)199-134(231)94(165)64-90-71-175-78-180-90/h15-22,28-33,37-44,70-71,78-84,94,96-119,129-132,178,209-217H,12-14,23-27,34-36,45-69,72-77,164-165H2,1-11H3,(H2,166,218)(H2,167,219)(H2,168,220)(H2,169,221)(H2,170,230)(H,175,180)(H,179,232)(H,181,233)(H,182,251)(H,183,252)(H,184,250)(H,185,254)(H,186,239)(H,187,255)(H,188,241)(H,189,243)(H,190,234)(H,191,245)(H,192,244)(H,193,237)(H,194,238)(H,195,236)(H,196,240)(H,197,253)(H,198,256)(H,199,231)(H,200,242)(H,201,246)(H,202,257)(H,203,235)(H,204,222)(H,205,247)(H,206,249)(H,207,248)(H,224,225)(H,226,227)(H,228,229)(H4,171,172,176)(H4,173,174,177)/t82-,83-,84-,94+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119?,129+,130+,131+,132+/m1/s1
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| InChIKey |
VVNMAGPTISCCKR-AHRLGDBFSA-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: PT01473, Glucagon receptor
Protein ID: PT01356, Glucagon-like peptide 1 receptor