General Information of the Compound
| Compound ID |
CP0957056
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| 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-29,32-dioxa-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
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| Structure |
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| Formula |
C199H315N47O62
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| Molecular Weight |
4357.976
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| 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)NCCOCCOCC(=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
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| InChI |
InChI=1S/C199H315N47O62/c1-31-104(18)158(193(301)217-112(26)168(276)226-137(85-118-88-207-121-53-41-40-52-120(118)121)180(288)228-133(81-100(10)11)182(290)241-156(102(14)15)191(299)223-122(54-42-45-71-200)169(277)209-89-144(254)206-74-75-307-76-77-308-96-148(258)208-90-146(256)239-155(101(12)13)190(298)224-123(55-43-46-72-201)172(280)215-111(25)167(275)225-132(80-99(8)9)183(291)245-160(106(20)33-3)195(303)234-138(86-153(267)268)181(289)222-129(65-70-152(265)266)176(284)243-159(105(19)32-2)194(302)232-130(78-97(4)5)177(285)216-108(22)164(272)212-107(21)163(204)271)244-184(292)135(82-115-48-36-34-37-49-115)229-175(283)128(64-69-151(263)264)221-174(282)124(56-44-47-73-202)219-166(274)110(24)213-165(273)109(23)214-173(281)127(61-66-143(203)253)218-145(255)91-210-170(278)125(62-67-149(259)260)220-178(286)131(79-98(6)7)227-179(287)134(84-117-57-59-119(252)60-58-117)230-187(295)140(93-247)235-189(297)142(95-249)236-192(300)157(103(16)17)242-186(294)139(87-154(269)270)231-188(296)141(94-248)237-197(305)162(114(28)251)246-185(293)136(83-116-50-38-35-39-51-116)233-196(304)161(113(27)250)240-147(257)92-211-171(279)126(63-68-150(261)262)238-198(306)199(29,30)205/h34-41,48-53,57-60,88,97-114,122-142,155-162,207,247-252H,31-33,42-47,54-56,61-87,89-96,200-202,205H2,1-30H3,(H2,203,253)(H2,204,271)(H,206,254)(H,208,258)(H,209,277)(H,210,278)(H,211,279)(H,212,272)(H,213,273)(H,214,281)(H,215,280)(H,216,285)(H,217,301)(H,218,255)(H,219,274)(H,220,286)(H,221,282)(H,222,289)(H,223,299)(H,224,298)(H,225,275)(H,226,276)(H,227,287)(H,228,288)(H,229,283)(H,230,295)(H,231,296)(H,232,302)(H,233,304)(H,234,303)(H,235,297)(H,236,300)(H,237,305)(H,238,306)(H,239,256)(H,240,257)(H,241,290)(H,242,294)(H,243,284)(H,244,292)(H,245,291)(H,246,293)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)/t104-,105-,106-,107-,108-,109-,110-,111-,112-,113+,114+,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,155-,156-,157-,158-,159-,160-,161-,162-/m0/s1
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| InChIKey |
JNQSSEWCIYJJFO-NEIWDIIBSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound