General Information of the Compound
| Compound ID |
CP0405551
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-methyl-1-oxohexan-3-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C181H280N52O55
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| Molecular Weight |
4064.54
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| Canonical SMILES |
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C181H280N52O55/c1-17-92(12)143(186)171(281)215-116(27-18-19-61-182)175(285)232-67-25-33-131(232)169(279)212-113(53-58-139(248)249)148(258)204-95(15)174(284)231-66-24-32-130(231)168(278)200-83-137(245)206-111(52-57-138(246)247)153(263)225-126(81-142(254)255)158(268)203-94(14)147(257)228-129(85-235)176(286)233-68-26-34-132(233)170(280)213-115(55-60-141(252)253)155(265)211-114(54-59-140(250)251)156(266)216-118(71-89(6)7)161(271)224-125(80-135(185)243)166(276)209-107(28-20-62-196-178(187)188)150(260)219-121(74-98-37-45-104(238)46-38-98)164(274)220-120(73-97-35-43-103(237)44-36-97)157(267)202-93(13)146(256)227-128(84-234)167(277)218-117(70-88(4)5)160(270)208-108(29-21-63-197-179(189)190)151(261)222-123(77-102-82-195-86-201-102)165(275)221-122(75-99-39-47-105(239)48-40-99)163(273)217-119(72-90(8)9)162(272)223-124(79-134(184)242)159(269)205-101(69-87(2)3)78-136(244)229-144(91(10)11)172(282)230-145(96(16)236)173(283)214-110(31-23-65-199-181(193)194)149(259)210-112(51-56-133(183)241)154(264)207-109(30-22-64-198-180(191)192)152(262)226-127(177(287)288)76-100-41-49-106(240)50-42-100/h35-50,82,86-96,101,107-132,143-145,234-240H,17-34,51-81,83-85,182,186H2,1-16H3,(H2,183,241)(H2,184,242)(H2,185,243)(H,195,201)(H,200,278)(H,202,267)(H,203,268)(H,204,258)(H,205,269)(H,206,245)(H,207,264)(H,208,270)(H,209,276)(H,210,259)(H,211,265)(H,212,279)(H,213,280)(H,214,283)(H,215,281)(H,216,266)(H,217,273)(H,218,277)(H,219,260)(H,220,274)(H,221,275)(H,222,261)(H,223,272)(H,224,271)(H,225,263)(H,226,262)(H,227,256)(H,228,257)(H,229,244)(H,230,282)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,287,288)(H4,187,188,196)(H4,189,190,197)(H4,191,192,198)(H4,193,194,199)/t92-,93-,94-,95-,96+,101-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,143-,144-,145-/m0/s1
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| InChIKey |
HHJYYMGJLGXEFB-QVJUSLJMSA-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: PT02259, Neuropeptide Y receptor type 1
Protein ID: PT01795, Neuropeptide Y receptor type 5