General Information of the Compound
| Compound ID |
CP0238758
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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-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]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]-4-methyl-1-oxopentan-2-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 |
C181H281N53O54
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| Molecular Weight |
4063.556
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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)C(=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)NC
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| InChI |
InChI=1S/C181H281N53O54/c1-18-92(12)142(186)172(283)215-115(28-19-20-62-182)176(287)233-68-26-34-131(233)170(281)212-112(54-59-138(248)249)148(259)205-95(15)175(286)232-67-25-33-130(232)169(280)201-83-136(245)206-110(53-58-137(246)247)153(264)227-127(81-141(254)255)158(269)204-94(14)146(257)229-129(85-236)177(288)234-69-27-35-132(234)171(282)213-114(56-61-140(252)253)155(266)211-113(55-60-139(250)251)156(267)216-117(71-88(4)5)160(271)225-125(79-134(184)243)165(276)209-107(30-22-64-198-179(189)190)151(262)221-122(76-99-40-48-104(240)49-41-99)163(274)222-121(75-98-38-46-103(239)47-39-98)157(268)203-93(13)145(256)228-128(84-235)168(279)219-116(70-87(2)3)159(270)208-108(31-23-65-199-180(191)192)152(263)224-124(78-101-82-196-86-202-101)164(275)223-123(77-100-42-50-105(241)51-43-100)162(273)217-118(72-89(6)7)161(272)226-126(80-135(185)244)166(277)218-119(73-90(8)9)167(278)230-143(91(10)11)173(284)231-144(96(16)237)174(285)214-109(32-24-66-200-181(193)194)149(260)210-111(52-57-133(183)242)154(265)207-106(29-21-63-197-178(187)188)150(261)220-120(147(258)195-17)74-97-36-44-102(238)45-37-97/h36-51,82,86-96,106-132,142-144,235-241H,18-35,52-81,83-85,182,186H2,1-17H3,(H2,183,242)(H2,184,243)(H2,185,244)(H,195,258)(H,196,202)(H,201,280)(H,203,268)(H,204,269)(H,205,259)(H,206,245)(H,207,265)(H,208,270)(H,209,276)(H,210,260)(H,211,266)(H,212,281)(H,213,282)(H,214,285)(H,215,283)(H,216,267)(H,217,273)(H,218,277)(H,219,279)(H,220,261)(H,221,262)(H,222,274)(H,223,275)(H,224,263)(H,225,271)(H,226,272)(H,227,264)(H,228,256)(H,229,257)(H,230,278)(H,231,284)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H4,187,188,197)(H4,189,190,198)(H4,191,192,199)(H4,193,194,200)/t92-,93-,94-,95-,96+,106-,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-,142-,143-,144-/m0/s1
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| InChIKey |
IGVGKUFVMXEMMU-GONAQTSYSA-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: PT01611, Neuropeptide Y receptor type 2