General Information of the Compound
| Compound ID |
CP0360296
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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-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]-methylamino]-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]-3-(1H-indol-3-yl)-1-oxopropan-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 |
C186H279N53O55
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| Molecular Weight |
4137.594
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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](Cc1c[nH]c2ccccc12)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)[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C186H279N53O55/c1-16-94(10)147(191)175(286)219-118(30-19-20-64-187)180(291)238-70-26-36-136(238)173(284)215-115(56-61-143(253)254)152(263)210-97(13)178(289)237-69-25-35-135(237)171(282)206-86-141(250)211-114(55-60-142(251)252)156(267)230-130(83-146(259)260)160(271)209-96(12)151(262)233-133(88-241)181(292)239-71-27-37-137(239)174(285)216-117(58-63-145(257)258)157(268)214-116(57-62-144(255)256)158(269)220-121(73-91(4)5)162(273)228-128(81-139(189)248)167(278)213-111(31-21-65-201-183(192)193)154(265)223-124(76-100-40-48-106(244)49-41-100)165(276)224-123(75-99-38-46-105(243)47-39-99)159(270)208-95(11)150(261)232-132(87-240)170(281)222-120(72-90(2)3)161(272)212-112(32-22-66-202-184(194)195)155(266)227-127(80-104-85-200-89-207-104)166(277)225-125(77-101-42-50-107(245)51-43-101)164(275)221-122(74-92(6)7)163(274)229-129(82-140(190)249)168(279)226-126(79-103-84-205-110-29-18-17-28-109(103)110)169(280)234-148(93(8)9)176(287)235-149(98(14)242)177(288)217-113(33-23-67-203-185(196)197)153(264)218-119(54-59-138(188)247)179(290)236(15)134(34-24-68-204-186(198)199)172(283)231-131(182(293)294)78-102-44-52-108(246)53-45-102/h17-18,28-29,38-53,84-85,89-98,111-137,147-149,205,240-246H,16,19-27,30-37,54-83,86-88,187,191H2,1-15H3,(H2,188,247)(H2,189,248)(H2,190,249)(H,200,207)(H,206,282)(H,208,270)(H,209,271)(H,210,263)(H,211,250)(H,212,272)(H,213,278)(H,214,268)(H,215,284)(H,216,285)(H,217,288)(H,218,264)(H,219,286)(H,220,269)(H,221,275)(H,222,281)(H,223,265)(H,224,276)(H,225,277)(H,226,279)(H,227,266)(H,228,273)(H,229,274)(H,230,267)(H,231,283)(H,232,261)(H,233,262)(H,234,280)(H,235,287)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,293,294)(H4,192,193,201)(H4,194,195,202)(H4,196,197,203)(H4,198,199,204)/t94-,95-,96-,97-,98+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,147-,148-,149-/m0/s1
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| InChIKey |
QJELEHZZMWAPEB-HZKNJPMESA-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: PT04389, Neuropeptide Y receptor type 4
Protein ID: PT01909, Neuropeptide Y receptor type 4