General Information of the Compound
| Compound ID |
CP0952958
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| Compound Name |
(4S)-5-[[2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S,2S)-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-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-3-carboxy-propyl]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 |
C153H241N41O44S
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| Molecular Weight |
3390.921
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=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](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
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| InChI |
InChI=1S/C153H241N41O44S/c1-21-81(16)123(193-147(233)111(72-197)188-133(219)98(50-54-239-20)177-132(218)97(46-49-117(205)206)176-146(232)110(71-196)189-150(236)121(79(12)13)191-144(230)104(60-86-37-26-23-27-38-86)182-145(231)109(70-195)171-115(202)69-166-129(215)95(45-48-116(203)204)170-114(201)68-165-128(214)90(156)62-88-67-162-73-167-88)151(237)192-122(80(14)15)149(235)186-102(58-77(8)9)138(224)185-107(64-118(207)208)141(227)174-93(42-31-33-52-155)130(216)178-99(55-74(2)3)135(221)169-82(17)126(212)168-83(18)127(213)173-94(43-34-53-163-153(160)161)131(217)184-108(65-119(209)210)142(228)181-103(59-85-35-24-22-25-36-85)143(229)190-120(78(10)11)148(234)187-106(63-113(158)200)140(226)183-105(61-87-66-164-91-40-29-28-39-89(87)91)139(225)180-101(57-76(6)7)137(223)179-100(56-75(4)5)136(222)175-96(44-47-112(157)199)134(220)194-124(84(19)198)152(238)172-92(125(159)211)41-30-32-51-154/h22-29,35-40,66-67,73-84,90,92-111,120-124,164,195-198H,21,30-34,41-65,68-72,154-156H2,1-20H3,(H2,157,199)(H2,158,200)(H2,159,211)(H,162,167)(H,165,214)(H,166,215)(H,168,212)(H,169,221)(H,170,201)(H,171,202)(H,172,238)(H,173,213)(H,174,227)(H,175,222)(H,176,232)(H,177,218)(H,178,216)(H,179,223)(H,180,225)(H,181,228)(H,182,231)(H,183,226)(H,184,217)(H,185,224)(H,186,235)(H,187,234)(H,188,219)(H,189,236)(H,190,229)(H,191,230)(H,192,237)(H,193,233)(H,194,220)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H4,160,161,163)/t81-,82-,83-,84+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-,124-/m0/s1
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| InChIKey |
LVHVRGDXLSIEGE-LKNGSPAHSA-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