General Information of the Compound
| Compound ID |
CP0952490
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70S,73S,76S,82S,85S,88S,91S,94S,97S,100S,103S,106S,109S,112S,118S)-52-((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)-118-(2-amino-2-methylpropanamido)-76-(3-amino-3-oxopropyl)-19,43,67-tris(4-aminobutyl)-61,109-dibenzyl-10,58-di-sec-butyl-64,82-bis(2-carboxyethyl)-7,100-bis(carboxymethyl)-88-(4-hydroxybenzyl)-106,112-bis((R)-1-hydroxyethyl)-91,94,103-tris(hydroxymethyl)-13,49,85-triisobutyl-22,46,97-triisopropyl-16,55,70,73-tetramethyl-6,9,12,15,18,21,24,27,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99,102,105,108,111,114,117-pentatriacontaoxo-5,8,11,14,17,20,23,26,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98,101,104,107,110,113,116-pentatriacontaazahenicosahectane-1,121-dioic acid
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| Structure |
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| Formula |
C204H325N47O60
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| Molecular Weight |
4396.113
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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)NCCCCCCCCCCC(=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/C204H325N47O60/c1-31-109(18)163(198(306)222-117(26)173(281)231-142(91-123-94-212-126-61-48-47-60-125(123)126)185(293)233-138(87-105(10)11)187(295)246-161(107(14)15)196(304)228-127(62-49-52-80-205)174(282)214-95-150(260)211-83-55-39-37-35-34-36-38-46-65-149(259)213-96-152(262)244-160(106(12)13)195(303)229-128(63-50-53-81-206)177(285)220-116(25)172(280)230-137(86-104(8)9)188(296)250-165(111(20)33-3)200(308)239-143(92-158(272)273)186(294)227-134(74-79-157(270)271)181(289)248-164(110(19)32-2)199(307)237-135(84-102(4)5)182(290)221-113(22)169(277)217-112(21)168(209)276)249-189(297)140(88-120-56-42-40-43-57-120)234-180(288)133(73-78-156(268)269)226-179(287)129(64-51-54-82-207)224-171(279)115(24)218-170(278)114(23)219-178(286)132(70-75-148(208)258)223-151(261)97-215-175(283)130(71-76-154(264)265)225-183(291)136(85-103(6)7)232-184(292)139(90-122-66-68-124(257)69-67-122)235-192(300)145(99-252)240-194(302)147(101-254)241-197(305)162(108(16)17)247-191(299)144(93-159(274)275)236-193(301)146(100-253)242-202(310)167(119(28)256)251-190(298)141(89-121-58-44-41-45-59-121)238-201(309)166(118(27)255)245-153(263)98-216-176(284)131(72-77-155(266)267)243-203(311)204(29,30)210/h40-45,47-48,56-61,66-69,94,102-119,127-147,160-167,212,252-257H,31-39,46,49-55,62-65,70-93,95-101,205-207,210H2,1-30H3,(H2,208,258)(H2,209,276)(H,211,260)(H,213,259)(H,214,282)(H,215,283)(H,216,284)(H,217,277)(H,218,278)(H,219,286)(H,220,285)(H,221,290)(H,222,306)(H,223,261)(H,224,279)(H,225,291)(H,226,287)(H,227,294)(H,228,304)(H,229,303)(H,230,280)(H,231,281)(H,232,292)(H,233,293)(H,234,288)(H,235,300)(H,236,301)(H,237,307)(H,238,309)(H,239,308)(H,240,302)(H,241,305)(H,242,310)(H,243,311)(H,244,262)(H,245,263)(H,246,295)(H,247,299)(H,248,289)(H,249,297)(H,250,296)(H,251,298)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)/t109-,110-,111-,112-,113-,114-,115-,116-,117-,118+,119+,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,160-,161-,162-,163-,164-,165-,166-,167-/m0/s1
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| InChIKey |
PULFMADOYPSNKC-LQKSKDIESA-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