General Information of the Compound
| Compound ID |
CP0116462
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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-[[(3S)-6-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-3-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]-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@@H](CCCNC(N)=N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C186H279N53O55/c1-15-94(10)148(191)176(287)221-120(30-18-19-63-187)180(291)238-69-25-35-136(238)174(285)218-117(55-60-144(254)255)153(264)210-97(13)179(290)237-68-24-34-135(237)173(284)206-86-142(251)212-115(54-59-143(252)253)158(269)232-131(83-147(260)261)162(273)209-96(12)152(263)234-134(88-241)181(292)239-70-26-36-137(239)175(286)219-119(57-62-146(258)259)159(270)217-118(56-61-145(256)257)160(271)222-122(72-91(4)5)164(275)230-129(81-139(189)248)169(280)215-112(31-21-65-202-184(194)195)156(267)225-125(75-100-39-47-107(244)48-40-100)167(278)226-124(74-99-37-45-106(243)46-38-99)161(272)208-95(11)151(262)233-133(87-240)172(283)224-121(71-90(2)3)163(274)214-113(32-22-66-203-185(196)197)157(268)229-128(79-105-85-200-89-207-105)168(279)227-126(76-101-41-49-108(245)50-42-101)166(277)223-123(73-92(6)7)165(276)231-130(82-140(190)249)170(281)228-127(78-103-84-205-111-29-17-16-28-110(103)111)171(282)235-149(93(8)9)177(288)236-150(98(14)242)178(289)220-114(33-23-67-204-186(198)199)155(266)216-116(53-58-138(188)247)154(265)211-104(27-20-64-201-183(192)193)80-141(250)213-132(182(293)294)77-102-43-51-109(246)52-44-102/h16-17,28-29,37-52,84-85,89-98,104,112-137,148-150,205,240-246H,15,18-27,30-36,53-83,86-88,187,191H2,1-14H3,(H2,188,247)(H2,189,248)(H2,190,249)(H,200,207)(H,206,284)(H,208,272)(H,209,273)(H,210,264)(H,211,265)(H,212,251)(H,213,250)(H,214,274)(H,215,280)(H,216,266)(H,217,270)(H,218,285)(H,219,286)(H,220,289)(H,221,287)(H,222,271)(H,223,277)(H,224,283)(H,225,267)(H,226,278)(H,227,279)(H,228,281)(H,229,268)(H,230,275)(H,231,276)(H,232,269)(H,233,262)(H,234,263)(H,235,282)(H,236,288)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,293,294)(H4,192,193,201)(H4,194,195,202)(H4,196,197,203)(H4,198,199,204)/t94-,95-,96-,97-,98+,104-,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-,148-,149-,150-/m0/s1
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| InChIKey |
VIZZVUMBQAYDQI-FQKFXXCYSA-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