General Information of the Compound
| Compound ID |
CP0859776
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| Compound Name |
(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]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 |
C163H261N45O47
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| Molecular Weight |
3603.149
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=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/C163H261N45O47/c1-81(2)63-110(147(240)181-85(9)135(228)180-86(10)137(230)203-121-78-174-77-100(121)139(232)188-103(38-23-28-58-166)143(236)199-114(67-93-43-47-97(213)48-44-93)151(244)187-101-41-31-36-99(101)138(231)195-117(71-123(170)216)152(245)202-119(74-130(224)225)154(247)198-111(64-82(3)4)149(242)184-95(35-21-26-56-164)70-126(219)185-102(37-22-27-57-165)140(233)178-79-128(221)176-62-55-125(218)205-134(90(14)211)160(253)254)196-145(238)107(51-53-122(169)215)191-141(234)104(39-24-29-59-167)189-142(235)106(42-32-61-177-162(172)173)190-150(243)112(65-83(5)6)197-144(237)105(40-25-30-60-168)192-158(251)132(88(12)209)207-156(249)115(68-94-45-49-98(214)50-46-94)200-153(246)118(72-124(171)217)201-146(239)108(52-54-129(222)223)193-159(252)133(89(13)210)206-155(248)113(66-92-33-19-18-20-34-92)186-127(220)73-109(84(7)8)194-136(229)87(11)182-148(241)120(75-131(226)227)204-161(255)163(16,17)208-157(250)116(183-91(15)212)69-96-76-175-80-179-96/h18-20,33-34,43-50,76,80-90,95,99-121,132-134,174,209-211,213-214H,21-32,35-42,51-75,77-79,164-168H2,1-17H3,(H2,169,215)(H2,170,216)(H2,171,217)(H,175,179)(H,176,221)(H,178,233)(H,180,228)(H,181,240)(H,182,241)(H,183,212)(H,184,242)(H,185,219)(H,186,220)(H,187,244)(H,188,232)(H,189,235)(H,190,243)(H,191,234)(H,192,251)(H,193,252)(H,194,229)(H,195,231)(H,196,238)(H,197,237)(H,198,247)(H,199,236)(H,200,246)(H,201,239)(H,202,245)(H,203,230)(H,204,255)(H,205,218)(H,206,248)(H,207,249)(H,208,250)(H,222,223)(H,224,225)(H,226,227)(H,253,254)(H4,172,173,177)/t85-,86-,87-,88+,89+,90+,95?,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109+,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,132-,133-,134-/m0/s1
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| InChIKey |
HPHWIWPYNMEUAC-UTLWHNMMSA-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