General Information of the Compound
| Compound ID |
CP0950578
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S,7S,10S,13S,16S,19S,22S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70S,73S,79S,82S,85S,88S,91S,94S,97S,100S,103S,106S,109S,115S)-49-((1H-indol-3-yl)methyl)-4-((2S,3S)-1-((S)-1-((S)-1-((S)-1-amino-1-oxopropan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylamino)-3-methyl-1-oxopentan-2-ylcarbamoyl)-115-(2-amino-2-methylpropanamido)-73-(3-amino-3-oxopropyl)-19,40,64-tris(4-aminobutyl)-58,106-dibenzyl-10,55-di-sec-butyl-61,79-bis(2-carboxyethyl)-7,97-bis(carboxymethyl)-85-(4-hydroxybenzyl)-103,109-bis((R)-1-hydroxyethyl)-88,91,100-tris(hydroxymethyl)-13,46,82-triisobutyl-22,43,94-triisopropyl-16,52,67,70-tetramethyl-6,9,12,15,18,21,24,27,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99,102,105,108,111,114-pentatriacontaoxo-5,8,11,14,17,20,23,26,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98,101,104,107,110,113-pentatriacontaazaoctadecahectane-1,118-dioic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C201H319N47O60
|
||||||||||||||||||
| Molecular Weight |
4354.032
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C201H319N47O60/c1-31-106(18)160(195(303)219-114(26)170(278)228-139(88-120-91-209-123-58-45-44-57-122(120)123)182(290)230-135(84-102(10)11)184(292)243-158(104(14)15)193(301)225-124(59-46-49-77-202)171(279)211-92-147(257)208-80-52-36-34-35-43-62-146(256)210-93-149(259)241-157(103(12)13)192(300)226-125(60-47-50-78-203)174(282)217-113(25)169(277)227-134(83-101(8)9)185(293)247-162(108(20)33-3)197(305)236-140(89-155(269)270)183(291)224-131(71-76-154(267)268)178(286)245-161(107(19)32-2)196(304)234-132(81-99(4)5)179(287)218-110(22)166(274)214-109(21)165(206)273)246-186(294)137(85-117-53-39-37-40-54-117)231-177(285)130(70-75-153(265)266)223-176(284)126(61-48-51-79-204)221-168(276)112(24)215-167(275)111(23)216-175(283)129(67-72-145(205)255)220-148(258)94-212-172(280)127(68-73-151(261)262)222-180(288)133(82-100(6)7)229-181(289)136(87-119-63-65-121(254)66-64-119)232-189(297)142(96-249)237-191(299)144(98-251)238-194(302)159(105(16)17)244-188(296)141(90-156(271)272)233-190(298)143(97-250)239-199(307)164(116(28)253)248-187(295)138(86-118-55-41-38-42-56-118)235-198(306)163(115(27)252)242-150(260)95-213-173(281)128(69-74-152(263)264)240-200(308)201(29,30)207/h37-42,44-45,53-58,63-66,91,99-116,124-144,157-164,209,249-254H,31-36,43,46-52,59-62,67-90,92-98,202-204,207H2,1-30H3,(H2,205,255)(H2,206,273)(H,208,257)(H,210,256)(H,211,279)(H,212,280)(H,213,281)(H,214,274)(H,215,275)(H,216,283)(H,217,282)(H,218,287)(H,219,303)(H,220,258)(H,221,276)(H,222,288)(H,223,284)(H,224,291)(H,225,301)(H,226,300)(H,227,277)(H,228,278)(H,229,289)(H,230,290)(H,231,285)(H,232,297)(H,233,298)(H,234,304)(H,235,306)(H,236,305)(H,237,299)(H,238,302)(H,239,307)(H,240,308)(H,241,259)(H,242,260)(H,243,292)(H,244,296)(H,245,286)(H,246,294)(H,247,293)(H,248,295)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)/t106-,107-,108-,109-,110-,111-,112-,113-,114-,115+,116+,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,157-,158-,159-,160-,161-,162-,163-,164-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LYVASACIAXUCTA-RYGWZTPLSA-N
|
||||||||||||||||||
| Physicochemical Property |
"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 | |||||||||||||||||||
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