General Information of the Compound
| Compound ID |
CP0959314
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| Compound Name |
(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]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 |
C162H259N45O47
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| Molecular Weight |
3589.122
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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](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/C162H259N45O47/c1-80(2)63-108(145(238)180-84(9)133(226)179-85(10)134(227)201-119-77-173-76-99(119)137(230)186-102(38-23-28-58-165)141(234)196-111(67-92-43-47-96(212)48-44-92)149(242)185-100-41-31-36-98(100)136(229)192-115(71-121(169)215)150(243)199-117(73-127(222)223)152(245)195-109(64-81(3)4)147(240)183-94(35-21-26-56-163)70-124(218)184-101(37-22-27-57-164)138(231)177-78-125(219)175-62-55-123(217)203-132(89(14)210)159(252)253)193-143(236)106(51-53-120(168)214)189-139(232)103(39-24-29-59-166)187-140(233)105(42-32-61-176-161(171)172)188-148(241)110(65-82(5)6)194-142(235)104(40-25-30-60-167)190-157(250)130(87(12)208)205-153(246)112(68-93-45-49-97(213)50-46-93)197-151(244)116(72-122(170)216)198-144(237)107(52-54-126(220)221)191-158(251)131(88(13)209)206-154(247)113(66-91-33-19-18-20-34-91)200-156(249)129(83(7)8)204-135(228)86(11)181-146(239)118(74-128(224)225)202-160(254)162(16,17)207-155(248)114(182-90(15)211)69-95-75-174-79-178-95/h18-20,33-34,43-50,75,79-89,94,98-119,129-132,173,208-210,212-213H,21-32,35-42,51-74,76-78,163-167H2,1-17H3,(H2,168,214)(H2,169,215)(H2,170,216)(H,174,178)(H,175,219)(H,177,231)(H,179,226)(H,180,238)(H,181,239)(H,182,211)(H,183,240)(H,184,218)(H,185,242)(H,186,230)(H,187,233)(H,188,241)(H,189,232)(H,190,250)(H,191,251)(H,192,229)(H,193,236)(H,194,235)(H,195,245)(H,196,234)(H,197,244)(H,198,237)(H,199,243)(H,200,249)(H,201,227)(H,202,254)(H,203,217)(H,204,228)(H,205,246)(H,206,247)(H,207,248)(H,220,221)(H,222,223)(H,224,225)(H,252,253)(H4,171,172,176)/t84-,85-,86-,87+,88+,89+,94?,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 |
VDEFGLCULXYPMW-JKCRTEJHSA-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