General Information of the Compound
Compound ID
CP0465232
Compound Name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-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-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-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]-1-oxopropan-2-yl]amino]-3-hydroxy-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-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-oxopentanoic acid
    Show/Hide
Structure
Formula
C191H289N55O57
Molecular Weight
4267.741
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
    Show/Hide
InChI
InChI=1S/C191H289N55O57/c1-17-94(9)149(181(297)236-130(82-142(195)256)170(286)228-125(75-93(7)8)173(289)241-150(95(10)18-2)182(298)242-151(101(16)249)183(299)223-117(33-24-68-210-191(204)205)157(273)222-118(58-61-141(194)255)161(277)220-115(31-22-66-208-189(200)201)158(274)225-122(152(197)268)77-103-40-50-109(251)51-41-103)240-174(290)128(80-106-46-56-112(254)57-47-106)231-169(285)129(81-107-87-206-90-211-107)232-160(276)116(32-23-67-209-190(202)203)221-166(282)124(74-92(5)6)226-156(272)97(12)213-175(291)135(88-247)238-168(284)127(79-105-44-54-111(253)55-45-105)230-167(283)126(78-104-42-52-110(252)53-43-104)229-159(275)114(30-21-65-207-188(198)199)217-153(269)96(11)212-164(280)123(73-91(3)4)227-171(287)132(85-147(264)265)234-163(279)120(60-63-145(260)261)219-154(270)98(13)214-177(293)137-34-25-69-243(137)184(300)100(15)216-165(281)131(84-146(262)263)233-162(278)119(59-62-144(258)259)218-155(271)99(14)215-178(294)138-35-27-72-246(138)187(303)134(83-143(196)257)237-172(288)133(86-148(266)267)235-179(295)140-37-28-71-245(140)186(302)121(29-19-20-64-192)224-176(292)136(89-248)239-180(296)139-36-26-70-244(139)185(301)113(193)76-102-38-48-108(250)49-39-102/h38-57,87,90-101,113-140,149-151,247-254H,17-37,58-86,88-89,192-193H2,1-16H3,(H2,194,255)(H2,195,256)(H2,196,257)(H2,197,268)(H,206,211)(H,212,280)(H,213,291)(H,214,293)(H,215,294)(H,216,281)(H,217,269)(H,218,271)(H,219,270)(H,220,277)(H,221,282)(H,222,273)(H,223,299)(H,224,292)(H,225,274)(H,226,272)(H,227,287)(H,228,286)(H,229,275)(H,230,283)(H,231,285)(H,232,276)(H,233,278)(H,234,279)(H,235,295)(H,236,297)(H,237,288)(H,238,284)(H,239,296)(H,240,290)(H,241,289)(H,242,298)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H4,198,199,207)(H4,200,201,208)(H4,202,203,209)(H4,204,205,210)/t94-,95-,96-,97-,98-,99-,100-,101+,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-,138-,139-,140-,149-,150-,151-/m0/s1
    Show/Hide
InChIKey
FSZXSLLSWUIASA-PVIRPWSYSA-N
Physicochemical Property
logP
-18.2921
Rotatable Bonds
131
Heavy Atom Count
303
Polar Areas
1842.36
Hydrogen Bond Donor Count
59
Hydrogen Bond Acceptor Count
59
Complexity
303

"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
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 118718125
ChEMBL ID
CHEMBL3349039
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: PT02259, Neuropeptide Y receptor type 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000074 SK-N-MC
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 4.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS