General Information of the Compound
| Compound ID |
CP0407337
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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)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-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-4-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-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-(diaminomethylideneamino)-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 |
C180H279N53O54
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| Molecular Weight |
4049.529
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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(N)=O
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| InChI |
InChI=1S/C180H279N53O54/c1-17-91(12)141(185)171(282)214-114(27-18-19-61-181)175(286)232-67-25-33-130(232)169(280)211-111(53-58-137(247)248)147(258)204-94(15)174(285)231-66-24-32-129(231)168(279)200-82-135(244)205-109(52-57-136(245)246)152(263)226-126(80-140(253)254)157(268)203-93(14)146(257)228-128(84-235)176(287)233-68-26-34-131(233)170(281)212-113(55-60-139(251)252)154(265)210-112(54-59-138(249)250)155(266)216-117(70-87(4)5)159(270)224-124(78-133(183)242)164(275)208-106(29-21-63-197-178(189)190)150(261)220-121(75-98-39-47-103(239)48-40-98)162(273)221-120(74-97-37-45-102(238)46-38-97)156(267)202-92(13)145(256)227-127(83-234)167(278)219-116(69-86(2)3)158(269)207-107(30-22-64-198-179(191)192)151(262)223-123(77-100-81-195-85-201-100)163(274)222-122(76-99-41-49-104(240)50-42-99)161(272)217-118(71-88(6)7)160(271)225-125(79-134(184)243)165(276)218-119(72-89(8)9)166(277)229-142(90(10)11)172(283)230-143(95(16)236)173(284)213-108(31-23-65-199-180(193)194)148(259)209-110(51-56-132(182)241)153(264)206-105(28-20-62-196-177(187)188)149(260)215-115(144(186)255)73-96-35-43-101(237)44-36-96/h35-50,81,85-95,105-131,141-143,234-240H,17-34,51-80,82-84,181,185H2,1-16H3,(H2,182,241)(H2,183,242)(H2,184,243)(H2,186,255)(H,195,201)(H,200,279)(H,202,267)(H,203,268)(H,204,258)(H,205,244)(H,206,264)(H,207,269)(H,208,275)(H,209,259)(H,210,265)(H,211,280)(H,212,281)(H,213,284)(H,214,282)(H,215,260)(H,216,266)(H,217,272)(H,218,276)(H,219,278)(H,220,261)(H,221,273)(H,222,274)(H,223,262)(H,224,270)(H,225,271)(H,226,263)(H,227,256)(H,228,257)(H,229,277)(H,230,283)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H4,187,188,196)(H4,189,190,197)(H4,191,192,198)(H4,193,194,199)/t91-,92-,93-,94-,95+,105-,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-,141-,142-,143-/m0/s1
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| InChIKey |
AUHJXHCVECGTKR-DQNUUZSMSA-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
Cell-based Assay
Protein ID: PT01909, Neuropeptide Y receptor type 4
Protein ID: PT01795, Neuropeptide Y receptor type 5