General Information of the Compound
| Compound ID |
CP0434842
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| Compound Name |
(4S)-5-[[1-[[(2R)-4-amino-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C151H234N42O47
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| Molecular Weight |
3389.78
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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](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)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@@H](C)CC)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@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C151H234N42O47/c1-18-22-39-89(173-130(220)92(44-46-113(203)204)174-139(229)103(61-115(207)208)185-145(235)107(69-195)188-135(225)97(54-81-34-25-23-26-35-81)180-144(234)106(68-194)170-112(202)67-165-127(217)102(60-114(205)206)169-111(201)66-164-126(216)86(154)57-84-65-161-70-166-84)128(218)175-93(47-49-153)132(222)193-122(80(17)197)150(240)191-120(76(13)21-4)148(238)186-95(52-72(7)8)134(224)184-105(63-117(211)212)141(231)182-100(58-109(156)199)137(227)177-94(51-71(5)6)133(223)168-77(14)124(214)167-78(15)125(215)172-90(42-33-50-162-151(159)160)129(219)183-104(62-116(209)210)140(230)179-98(55-82-36-27-24-28-37-82)143(233)190-119(75(12)20-3)147(237)187-101(59-110(157)200)138(228)181-99(56-83-64-163-87-40-30-29-38-85(83)87)136(226)178-96(53-73(9)10)142(232)189-118(74(11)19-2)146(236)176-91(43-45-108(155)198)131(221)192-121(79(16)196)149(239)171-88(123(158)213)41-31-32-48-152/h23-30,34-38,40,64-65,70-80,86,88-107,118-122,163,194-197H,18-22,31-33,39,41-63,66-69,152-154H2,1-17H3,(H2,155,198)(H2,156,199)(H2,157,200)(H2,158,213)(H,161,166)(H,164,216)(H,165,217)(H,167,214)(H,168,223)(H,169,201)(H,170,202)(H,171,239)(H,172,215)(H,173,220)(H,174,229)(H,175,218)(H,176,236)(H,177,227)(H,178,226)(H,179,230)(H,180,234)(H,181,228)(H,182,231)(H,183,219)(H,184,224)(H,185,235)(H,186,238)(H,187,237)(H,188,225)(H,189,232)(H,190,233)(H,191,240)(H,192,221)(H,193,222)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H4,159,160,162)/t74-,75-,76-,77-,78-,79+,80+,86-,88-,89?,90-,91-,92-,93+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,118-,119-,120-,121-,122-/m0/s1
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| InChIKey |
RBYBMJQWPIDFRR-BGFZUJJISA-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