General Information of the Compound
Compound ID
CP0953650
Compound Name
(S)-1-((3R,6S,9S,12S,15S,18S,21S,24R,33S)-15-((1H-imidazol-5-yl)methyl)-24-((3S,6S,9S,12S,15S,18S,21S,24S)-1-((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)pyrrolidin-2-yl)-12-(2-amino-2-oxoethyl)-3,6-bis(2-carboxyethyl)-15-(3-guanidinopropyl)-18,21-bis(4-hydroxybenzyl)-9-isobutyl-24-methyl-1,4,7,10,13,16,19,22-octaoxo-2,5,8,11,14,17,20,23-octaazapentacosanamido)-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)-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-33-yl)-27-carboxy-1,11,21,29-tetraoxo-5,8,15,18-tetraoxa-2,12,22,28-tetraazahexatetracontan-46-oic acid
    Show/Hide
Structure
Formula
C224H355N59O67S2
Molecular Weight
5010.784
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]1CSCC(=O)NCCC[C@@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[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)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC1=O
    Show/Hide
InChI
InChI=1S/C224H355N59O67S2/c1-15-125(10)183(229)214(339)264-149(42-30-32-82-225)218(343)282-92-40-50-166(282)212(337)261-146(72-77-179(303)304)190(315)252-128(13)217(342)281-91-39-49-165(281)211(336)248-114-174(296)253-144(71-76-178(301)302)195(320)275-161(112-182(309)310)200(325)251-126(11)187(312)276-162(115-284)219(344)283-93-41-51-167(283)213(338)262-148(74-79-181(307)308)197(322)260-147(73-78-180(305)306)198(323)266-153(103-122(4)5)202(327)273-159(110-169(227)291)207(332)258-141(46-36-86-245-222(233)234)193(318)269-156(107-132-58-66-137(288)67-59-132)205(330)270-155(106-131-56-64-136(287)65-57-131)199(324)250-127(12)188(313)277-163-116-351-118-175(297)241-84-34-44-139(189(314)243-90-97-350-101-99-348-95-81-172(294)242-89-96-349-100-98-347-94-80-171(293)240-83-33-31-43-150(220(345)346)255-173(295)52-28-26-24-22-20-18-16-17-19-21-23-25-27-29-53-177(299)300)254-176(298)119-352-117-164(210(335)279-184(124(8)9)215(340)280-185(129(14)285)216(341)263-143(48-38-88-247-224(237)238)191(316)259-145(70-75-168(226)290)196(321)256-140(45-35-85-244-221(231)232)192(317)265-151(186(230)311)105-130-54-62-135(286)63-55-130)278-208(333)160(111-170(228)292)274-203(328)154(104-123(6)7)267-204(329)157(108-133-60-68-138(289)69-61-133)271-206(331)158(109-134-113-239-120-249-134)272-194(319)142(47-37-87-246-223(235)236)257-201(326)152(102-121(2)3)268-209(163)334/h54-69,113,120-129,139-167,183-185,284-289H,15-53,70-112,114-119,225,229H2,1-14H3,(H2,226,290)(H2,227,291)(H2,228,292)(H2,230,311)(H,239,249)(H,240,293)(H,241,297)(H,242,294)(H,243,314)(H,248,336)(H,250,324)(H,251,325)(H,252,315)(H,253,296)(H,254,298)(H,255,295)(H,256,321)(H,257,326)(H,258,332)(H,259,316)(H,260,322)(H,261,337)(H,262,338)(H,263,341)(H,264,339)(H,265,317)(H,266,323)(H,267,329)(H,268,334)(H,269,318)(H,270,330)(H,271,331)(H,272,319)(H,273,327)(H,274,328)(H,275,320)(H,276,312)(H,277,313)(H,278,333)(H,279,335)(H,280,340)(H,299,300)(H,301,302)(H,303,304)(H,305,306)(H,307,308)(H,309,310)(H,345,346)(H4,231,232,244)(H4,233,234,245)(H4,235,236,246)(H4,237,238,247)/t125-,126-,127-,128-,129+,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,183-,184-,185-/m0/s1
    Show/Hide
InChIKey
FLVYABXCWUANCS-XZHCAVLASA-N
Physicochemical Property
logP
-13.76582
Rotatable Bonds
155
Heavy Atom Count
352
Polar Areas
2028.61
Hydrogen Bond Donor Count
68
Hydrogen Bond Acceptor Count
69
Complexity
352

"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: 162656632
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 = 40 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS