General Information of the Compound
| Compound ID |
CP0969489
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| Compound Name |
(4S)-5-[[2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S,2R)-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-2-methyl-propyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxo-pentanoic acid
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| Structure |
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| Formula |
C151H237N41O44S
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| Molecular Weight |
3362.867
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| Canonical SMILES |
CSCC[C@H](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](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)C(=O)N[C@@H](CO)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)N[C@@H](CCCCN)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](CC(C)C)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(C)C)C(C)C)C(C)C
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| InChI |
InChI=1S/C151H237N41O44S/c1-72(2)52-96(132(218)167-80(17)124(210)166-81(18)125(211)171-92(42-33-50-161-151(158)159)129(215)181-106(63-117(207)208)140(226)178-100(56-83-34-23-21-24-35-83)141(227)188-118(76(9)10)146(232)185-103(60-111(156)198)137(223)180-102(58-85-64-162-89-39-28-27-38-87(85)89)136(222)177-98(54-74(5)6)134(220)176-97(53-73(3)4)133(219)173-94(43-45-110(155)197)131(217)192-122(82(19)196)150(236)170-90(123(157)209)40-29-31-48-152)175-128(214)91(41-30-32-49-153)172-138(224)104(61-115(203)204)182-135(221)99(55-75(7)8)184-147(233)120(78(13)14)191-149(235)121(79(15)16)190-145(231)109(70-195)186-130(216)95(47-51-237-20)174-139(225)105(62-116(205)206)183-144(230)108(69-194)187-148(234)119(77(11)12)189-142(228)101(57-84-36-25-22-26-37-84)179-143(229)107(68-193)169-113(200)67-164-127(213)93(44-46-114(201)202)168-112(199)66-163-126(212)88(154)59-86-65-160-71-165-86/h21-28,34-39,64-65,71-82,88,90-109,118-122,162,193-196H,29-33,40-63,66-70,152-154H2,1-20H3,(H2,155,197)(H2,156,198)(H2,157,209)(H,160,165)(H,163,212)(H,164,213)(H,166,210)(H,167,218)(H,168,199)(H,169,200)(H,170,236)(H,171,211)(H,172,224)(H,173,219)(H,174,225)(H,175,214)(H,176,220)(H,177,222)(H,178,226)(H,179,229)(H,180,223)(H,181,215)(H,182,221)(H,183,230)(H,184,233)(H,185,232)(H,186,216)(H,187,234)(H,188,227)(H,189,228)(H,190,231)(H,191,235)(H,192,217)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H4,158,159,161)/t80-,81-,82+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,118-,119-,120-,121-,122-/m0/s1
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| InChIKey |
POXYYUCJPKWULA-UXDGKVKASA-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: PT02242, Gastric inhibitory polypeptide receptor
Protein ID: PT05688, Glucagon-like peptide 2 receptor