General Information of the Compound
Compound ID
CP0952571
Compound Name
(2S,5S,8S,11S,14S,17S,20S,23S)-1-((3R,6S,9S,12S,15S,18S,21S,24R,33S)-15-((1H-imidazol-5-yl)methyl)-6-(2-amino-2-oxoethyl)-3-((6S,9S,12S,15S,18S)-1-amino-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-12-(3-guanidinopropyl)-15-((R)-1-hydroxyethyl)-1-imino-19-methyl-8,11,14,17-tetraoxo-2,7,10,13,16-pentaazaicosan-18-ylcarbamoyl)-33-(9,20-dioxo-3,6,13,16-tetraoxa-10,19-diazatritriacontylcarbamoyl)-18-(3-guanidinopropyl)-12-(4-hydroxybenzyl)-9,21-diisobutyl-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonaazacyclohexatriacontan-24-ylamino)-23-((S)-1-((6S,9S,12S,15S)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((2S,3S)-2-amino-3-methylpentanamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidin-2-yl)-6-(2-carboxyethyl)-9-(carboxymethyl)-15-(hydroxymethyl)-12-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-14-(2-amino-2-oxoethyl)-20-(2-carboxyethyl)-11-(3-guanidinopropyl)-5,8-bis(4-hydroxybenzyl)-17-isobutyl-2-methyl-1,4,7,10,13,16,19,22-octaoxo-3,6,9,12,15,18,21-heptaazahexacosan-26-oic acid
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Structure
Formula
C213H338N58O62S2
Molecular Weight
4767.525
Canonical SMILES
CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@@H]1CCCNC(=O)CSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](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](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)CSCC(=O)N1
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InChI
InChI=1S/C213H338N58O62S2/c1-16-18-19-20-21-22-23-24-25-26-27-47-163(281)230-81-88-331-93-94-332-89-82-231-164(282)74-87-330-91-92-333-90-83-232-179(299)132-39-30-76-229-166(284)111-334-109-155(199(319)256-144(95-114(3)4)191(311)245-135(42-33-79-235-212(224)225)184(304)260-150(102-127-106-228-113-238-127)196(316)259-149(101-126-54-62-131(277)63-55-126)194(314)255-146(97-116(7)8)193(313)262-152(104-162(217)280)198(318)266-156(110-335-112-167(285)243-132)200(320)267-174(117(9)10)205(325)268-175(122(15)273)206(326)251-136(43-34-80-236-213(226)227)181(301)247-138(64-69-160(215)278)186(306)244-133(40-31-77-233-210(220)221)182(302)253-143(176(219)296)98-123-48-56-128(274)57-49-123)265-178(298)120(13)239-189(309)147(99-124-50-58-129(275)59-51-124)258-195(315)148(100-125-52-60-130(276)61-53-125)257-183(303)134(41-32-78-234-211(222)223)246-197(317)151(103-161(216)279)261-192(312)145(96-115(5)6)254-188(308)140(67-72-170(290)291)248-187(307)141(68-73-171(292)293)250-203(323)159-46-37-86-271(159)209(329)154(108-272)264-177(297)119(12)240-190(310)153(105-172(294)295)263-185(305)137(65-70-168(286)287)242-165(283)107-237-201(321)157-44-35-84-269(157)207(327)121(14)241-180(300)139(66-71-169(288)289)249-202(322)158-45-36-85-270(158)208(328)142(38-28-29-75-214)252-204(324)173(218)118(11)17-2/h48-63,106,113-122,132-159,173-175,272-277H,16-47,64-105,107-112,214,218H2,1-15H3,(H2,215,278)(H2,216,279)(H2,217,280)(H2,219,296)(H,228,238)(H,229,284)(H,230,281)(H,231,282)(H,232,299)(H,237,321)(H,239,309)(H,240,310)(H,241,300)(H,242,283)(H,243,285)(H,244,306)(H,245,311)(H,246,317)(H,247,301)(H,248,307)(H,249,322)(H,250,323)(H,251,326)(H,252,324)(H,253,302)(H,254,308)(H,255,314)(H,256,319)(H,257,303)(H,258,315)(H,259,316)(H,260,304)(H,261,312)(H,262,313)(H,263,305)(H,264,297)(H,265,298)(H,266,318)(H,267,320)(H,268,325)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H4,220,221,233)(H4,222,223,234)(H4,224,225,235)(H4,226,227,236)/t118-,119-,120-,121-,122+,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,173-,174-,175-/m0/s1
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InChIKey
IBIVOWKJFMFTOD-HNVHVGORSA-N
Physicochemical Property
logP
-14.52072
Rotatable Bonds
143
Heavy Atom Count
335
Polar Areas
1924.91
Hydrogen Bond Donor Count
65
Hydrogen Bond Acceptor Count
66
Complexity
335

"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: 162647494
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
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
EC50 = 1.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS