General Information of the Compound
| Compound ID |
CP0854010
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| Compound Name |
(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,4S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(1S,2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[7-amino-1-[[(2S)-6-amino-1-[[2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C161H257N45O48
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| Molecular Weight |
3591.094
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(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]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C161H257N45O48/c1-79(2)61-107(145(238)179-83(9)133(226)178-84(10)134(227)201-118-75-172-74-98(118)137(230)185-101(36-21-26-56-164)141(234)195-110(65-91-41-45-95(212)46-42-91)149(242)184-99-39-29-34-97(99)136(229)191-114(69-121(168)215)151(244)198-117(72-128(224)225)153(246)194-108(62-80(3)4)147(240)182-93(33-19-24-54-162)68-124(218)183-100(35-20-25-55-163)138(231)176-76-125(219)174-60-53-123(217)203-132(88(14)210)160(253)254)192-143(236)105(49-51-120(167)214)188-139(232)102(37-22-27-57-165)186-140(233)104(40-30-59-175-161(170)171)187-148(241)109(63-81(5)6)193-142(235)103(38-23-28-58-166)189-158(251)130(86(12)208)205-154(247)111(66-92-43-47-96(213)48-44-92)196-152(245)115(70-122(169)216)197-144(237)106(50-52-126(220)221)190-159(252)131(87(13)209)206-155(248)112(64-90-31-17-16-18-32-90)200-157(250)129(82(7)8)204-135(228)85(11)180-146(239)116(71-127(222)223)199-156(249)119(77-207)202-150(243)113(181-89(15)211)67-94-73-173-78-177-94/h16-18,31-32,41-48,73,78-88,93,97-119,129-132,172,207-210,212-213H,19-30,33-40,49-72,74-77,162-166H2,1-15H3,(H2,167,214)(H2,168,215)(H2,169,216)(H,173,177)(H,174,219)(H,176,231)(H,178,226)(H,179,238)(H,180,239)(H,181,211)(H,182,240)(H,183,218)(H,184,242)(H,185,230)(H,186,233)(H,187,241)(H,188,232)(H,189,251)(H,190,252)(H,191,229)(H,192,236)(H,193,235)(H,194,246)(H,195,234)(H,196,245)(H,197,237)(H,198,244)(H,199,249)(H,200,250)(H,201,227)(H,202,243)(H,203,217)(H,204,228)(H,205,247)(H,206,248)(H,220,221)(H,222,223)(H,224,225)(H,253,254)(H4,170,171,175)/t83-,84-,85-,86+,87+,88+,93?,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,129-,130-,131-,132-/m0/s1
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| InChIKey |
IHGMWGSBUJMKGG-RGEIBVPDSA-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: PT01361, Vasoactive intestinal polypeptide receptor 1
Protein ID: PT04077, Vasoactive intestinal polypeptide receptor 2