General Information of the Compound
Compound ID
CP0399768
Compound Name
(4S)-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(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)-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]-4-(diaminomethylideneamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[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]acetyl]amino]-5-oxopentanoic acid
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Structure
Formula
C189H285N55O57
Molecular Weight
4239.687
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](CCN=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)CNC(=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
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InChI
InChI=1S/C189H285N55O57/c1-16-93(9)148(179(295)234-128(80-140(193)254)168(284)226-123(73-92(7)8)171(287)239-149(94(10)17-2)180(296)240-150(99(15)247)181(297)221-114(30-22-65-207-188(200)201)155(271)220-116(55-58-139(192)253)159(275)218-112(28-20-63-205-186(196)197)156(272)223-120(151(195)267)75-101-37-47-107(249)48-38-101)238-172(288)126(78-104-43-53-110(252)54-44-104)229-167(283)127(79-105-85-204-89-210-105)230-157(273)113(29-21-64-206-187(198)199)219-164(280)122(72-91(5)6)224-154(270)96(12)212-173(289)133(87-245)236-166(282)125(77-103-41-51-109(251)52-42-103)228-165(281)124(76-102-39-49-108(250)50-40-102)227-161(277)118(61-66-208-189(202)203)217-152(268)95(11)211-162(278)121(71-90(3)4)225-169(285)130(83-146(263)264)232-160(276)117(57-60-144(259)260)216-153(269)97(13)213-176(292)136-32-24-67-241(136)182(298)98(14)214-163(279)129(82-145(261)262)231-158(274)115(56-59-143(257)258)215-142(256)86-209-175(291)135-31-23-69-243(135)185(301)132(81-141(194)255)235-170(286)131(84-147(265)266)233-177(293)138-34-26-70-244(138)184(300)119(27-18-19-62-190)222-174(290)134(88-246)237-178(294)137-33-25-68-242(137)183(299)111(191)74-100-35-45-106(248)46-36-100/h35-54,85,89-99,111-138,148-150,245-252H,16-34,55-84,86-88,190-191H2,1-15H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,267)(H,204,210)(H,209,291)(H,211,278)(H,212,289)(H,213,292)(H,214,279)(H,215,256)(H,216,269)(H,217,268)(H,218,275)(H,219,280)(H,220,271)(H,221,297)(H,222,290)(H,223,272)(H,224,270)(H,225,285)(H,226,284)(H,227,277)(H,228,281)(H,229,283)(H,230,273)(H,231,274)(H,232,276)(H,233,293)(H,234,295)(H,235,286)(H,236,282)(H,237,294)(H,238,288)(H,239,287)(H,240,296)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t93-,94-,95-,96-,97-,98-,99+,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-,137-,138-,148-,149-,150-/m0/s1
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InChIKey
MGYIJWWTPAFZPM-HRPSIEBRSA-N
Physicochemical Property
logP
-19.0707
Rotatable Bonds
130
Heavy Atom Count
301
Polar Areas
1842.36
Hydrogen Bond Donor Count
59
Hydrogen Bond Acceptor Count
59
Complexity
301

"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: 44349553
ChEMBL ID
CHEMBL127282
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 nM
 Bioactivity Info 
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