General Information of the Compound
Compound ID
CP0405471
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]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
Formula
C185H277N53O55
Molecular Weight
4123.567
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)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
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InChI
InChI=1S/C185H277N53O55/c1-15-93(10)146(190)175(286)219-119(29-18-19-63-186)179(290)237-69-25-35-135(237)173(284)216-116(55-60-142(252)253)151(262)209-96(13)178(289)236-68-24-34-134(236)172(283)205-85-140(249)210-114(54-59-141(250)251)156(267)230-130(82-145(258)259)161(272)208-95(12)150(261)233-133(87-240)180(291)238-70-26-36-136(238)174(285)217-118(57-62-144(256)257)158(269)215-117(56-61-143(254)255)159(270)220-121(72-90(4)5)163(274)228-128(80-138(188)247)168(279)213-110(30-20-64-200-182(191)192)153(264)223-124(75-99-39-47-105(243)48-40-99)166(277)224-123(74-98-37-45-104(242)46-38-98)160(271)207-94(11)149(260)232-132(86-239)171(282)222-120(71-89(2)3)162(273)212-111(31-21-65-201-183(193)194)154(265)227-127(79-103-84-199-88-206-103)167(278)225-125(76-100-41-49-106(244)50-42-100)165(276)221-122(73-91(6)7)164(275)229-129(81-139(189)248)169(280)226-126(78-102-83-204-109-28-17-16-27-108(102)109)170(281)234-147(92(8)9)176(287)235-148(97(14)241)177(288)218-113(33-23-67-203-185(197)198)152(263)214-115(53-58-137(187)246)157(268)211-112(32-22-66-202-184(195)196)155(266)231-131(181(292)293)77-101-43-51-107(245)52-44-101/h16-17,27-28,37-52,83-84,88-97,110-136,146-148,204,239-245H,15,18-26,29-36,53-82,85-87,186,190H2,1-14H3,(H2,187,246)(H2,188,247)(H2,189,248)(H,199,206)(H,205,283)(H,207,271)(H,208,272)(H,209,262)(H,210,249)(H,211,268)(H,212,273)(H,213,279)(H,214,263)(H,215,269)(H,216,284)(H,217,285)(H,218,288)(H,219,286)(H,220,270)(H,221,276)(H,222,282)(H,223,264)(H,224,277)(H,225,278)(H,226,280)(H,227,265)(H,228,274)(H,229,275)(H,230,267)(H,231,266)(H,232,260)(H,233,261)(H,234,281)(H,235,287)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,292,293)(H4,191,192,200)(H4,193,194,201)(H4,195,196,202)(H4,197,198,203)/t93-,94-,95-,96-,97+,110-,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-,146-,147-,148-/m0/s1
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InChIKey
XRIJZBYINCBQCZ-JEUDKANHSA-N
Physicochemical Property
logP
-15.57252
Rotatable Bonds
129
Heavy Atom Count
293
Polar Areas
1772.72
Hydrogen Bond Donor Count
62
Hydrogen Bond Acceptor Count
56
Complexity
293

"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).

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PubChem ID
CID: 145980763
ChEMBL ID
CHEMBL4279794
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01611, Neuropeptide Y receptor type 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 1 nM
 Bioactivity Info 
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