General Information of the Compound
| Compound ID |
CP0952959
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| Compound Name |
(4S)-5-[[2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(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]amino]-1-benzyl-2-oxo-ethyl]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 |
C155H237N41O44
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| Molecular Weight |
3378.844
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)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(C)C)C(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
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| InChI |
InChI=1S/C155H237N41O44/c1-75(2)54-99(135(221)171-83(17)128(214)170-84(18)129(215)175-96(46-35-53-165-155(162)163)133(219)185-109(65-120(209)210)143(229)182-104(59-87-38-25-21-26-39-87)145(231)192-122(79(9)10)150(236)189-107(63-115(160)202)141(227)184-106(61-89-67-166-93-43-30-29-42-91(89)93)140(226)180-101(56-77(5)6)137(223)179-100(55-76(3)4)136(222)177-98(47-49-114(159)201)134(220)196-126(85(19)200)154(240)174-94(127(161)213)44-31-33-51-156)178-132(218)95(45-32-34-52-157)176-142(228)108(64-119(207)208)186-138(224)102(57-78(7)8)188-151(237)124(81(13)14)195-153(239)125(82(15)16)194-149(235)113(73-199)190-139(225)103(58-86-36-23-20-24-37-86)181-144(230)110(66-121(211)212)187-148(234)112(72-198)191-152(238)123(80(11)12)193-146(232)105(60-88-40-27-22-28-41-88)183-147(233)111(71-197)173-117(204)70-168-131(217)97(48-50-118(205)206)172-116(203)69-167-130(216)92(158)62-90-68-164-74-169-90/h20-30,36-43,67-68,74-85,92,94-113,122-126,166,197-200H,31-35,44-66,69-73,156-158H2,1-19H3,(H2,159,201)(H2,160,202)(H2,161,213)(H,164,169)(H,167,216)(H,168,217)(H,170,214)(H,171,221)(H,172,203)(H,173,204)(H,174,240)(H,175,215)(H,176,228)(H,177,222)(H,178,218)(H,179,223)(H,180,226)(H,181,230)(H,182,229)(H,183,233)(H,184,227)(H,185,219)(H,186,224)(H,187,234)(H,188,237)(H,189,236)(H,190,225)(H,191,238)(H,192,231)(H,193,232)(H,194,235)(H,195,239)(H,196,220)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H4,162,163,165)/t83-,84-,85+,92-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,122-,123-,124-,125-,126-/m0/s1
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| InChIKey |
OXFQTDZOCZPPCB-MPBAHQQLSA-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