General Information of the Compound
| Compound ID |
CP0967517
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| Compound Name |
(4S)-5-[[2-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S,2S)-1-[[(1S)-2-[[(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-[[(1S,2S)-1-[[(1S,2R)-1-[[(1S)-2-amino-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-butyl]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]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]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 |
C161H252N44O50S
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| Molecular Weight |
3636.112
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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](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=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(=O)N[C@@H](C)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(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C161H252N44O50S/c1-21-81(13)127(203-155(250)115(74-208)200-140(235)100(49-53-256-20)186-150(245)111(65-124(222)223)198-154(249)114(73-207)182-120(215)71-175-137(232)106(58-88-36-25-23-26-37-88)193-153(248)113(72-206)181-119(214)70-174-136(231)98(46-48-121(216)217)180-118(213)69-173-135(230)93(164)61-91-68-170-75-176-91)157(252)179-85(17)134(229)189-103(55-77(5)6)145(240)197-110(64-123(220)221)149(244)184-95(42-31-33-50-162)138(233)190-102(54-76(3)4)143(238)178-83(15)132(227)177-84(16)133(228)183-97(44-35-52-171-161(168)169)139(234)196-112(66-125(224)225)151(246)194-107(59-89-38-27-24-28-39-89)152(247)201-126(80(11)12)156(251)199-109(62-117(166)212)148(243)195-108(60-90-67-172-94-41-30-29-40-92(90)94)147(242)192-105(57-79(9)10)146(241)191-104(56-78(7)8)144(239)185-99(45-47-116(165)211)142(237)204-129(86(18)209)159(254)187-96(43-32-34-51-163)141(236)202-128(82(14)22-2)158(253)205-130(87(19)210)160(255)188-101(131(167)226)63-122(218)219/h23-30,36-41,67-68,75-87,93,95-115,126-130,172,206-210H,21-22,31-35,42-66,69-74,162-164H2,1-20H3,(H2,165,211)(H2,166,212)(H2,167,226)(H,170,176)(H,173,230)(H,174,231)(H,175,232)(H,177,227)(H,178,238)(H,179,252)(H,180,213)(H,181,214)(H,182,215)(H,183,228)(H,184,244)(H,185,239)(H,186,245)(H,187,254)(H,188,255)(H,189,229)(H,190,233)(H,191,241)(H,192,242)(H,193,248)(H,194,246)(H,195,243)(H,196,234)(H,197,240)(H,198,249)(H,199,251)(H,200,235)(H,201,247)(H,202,236)(H,203,250)(H,204,237)(H,205,253)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H4,168,169,171)/t81-,82-,83-,84-,85-,86+,87+,93-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,126-,127-,128-,129-,130-/m0/s1
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| InChIKey |
AYEQXACAEGGPLJ-ZESCQCPNSA-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