General Information of the Compound
| Compound ID |
CP0776146
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| Compound Name |
TTWMEWDREINNYTSLIHSLIEESQNQQEKNEQELL
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| Structure |
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| Formula |
C192H294N52O68S
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| Molecular Weight |
4450.827
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
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| InChI |
InChI=1S/C192H294N52O68S/c1-19-89(12)151(186(306)223-115(48-59-147(270)271)163(283)216-114(47-58-146(268)269)167(287)237-131(81-245)182(302)221-109(42-53-137(197)255)164(284)230-126(74-139(199)257)174(294)219-108(41-52-136(196)254)160(280)212-106(39-50-134(194)252)158(278)214-110(43-54-142(260)261)161(281)210-104(33-26-27-62-193)157(277)229-125(73-138(198)256)175(295)220-111(44-55-143(262)263)162(282)213-107(40-51-135(195)253)159(279)215-112(45-56-144(264)265)165(285)224-118(65-85(4)5)170(290)236-130(191(311)312)68-88(10)11)241-179(299)119(66-86(6)7)225-183(303)132(82-246)238-173(293)124(72-98-80-205-84-209-98)234-187(307)153(91(14)21-3)242-180(300)120(67-87(8)9)226-184(304)133(83-247)239-190(310)154(93(16)249)243-181(301)121(69-95-35-37-99(251)38-36-95)227-176(296)127(75-140(200)258)231-177(297)128(76-141(201)259)235-188(308)152(90(13)20-2)240-169(289)116(49-60-148(272)273)218-156(276)105(34-28-63-206-192(203)204)211-178(298)129(77-149(274)275)232-172(292)122(70-96-78-207-102-31-24-22-29-100(96)102)228-166(286)113(46-57-145(266)267)217-168(288)117(61-64-313-18)222-171(291)123(71-97-79-208-103-32-25-23-30-101(97)103)233-189(309)155(94(17)250)244-185(305)150(202)92(15)248/h22-25,29-32,35-38,78-80,84-94,104-133,150-155,207-208,245-251H,19-21,26-28,33-34,39-77,81-83,193,202H2,1-18H3,(H2,194,252)(H2,195,253)(H2,196,254)(H2,197,255)(H2,198,256)(H2,199,257)(H2,200,258)(H2,201,259)(H,205,209)(H,210,281)(H,211,298)(H,212,280)(H,213,282)(H,214,278)(H,215,279)(H,216,283)(H,217,288)(H,218,276)(H,219,294)(H,220,295)(H,221,302)(H,222,291)(H,223,306)(H,224,285)(H,225,303)(H,226,304)(H,227,296)(H,228,286)(H,229,277)(H,230,284)(H,231,297)(H,232,292)(H,233,309)(H,234,307)(H,235,308)(H,236,290)(H,237,287)(H,238,293)(H,239,310)(H,240,289)(H,241,299)(H,242,300)(H,243,301)(H,244,305)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,311,312)(H4,203,204,206)/t89-,90-,91-,92+,93+,94+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,150-,151-,152-,153-,154-,155-/m0/s1
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| InChIKey |
WQDFXZNSHYLITA-CDJOTMPLSA-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