General Information of the Compound
| Compound ID |
CP0964136
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| Compound Name |
(6S,9S,12S,15S,18S,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,51S,54S,57S,60S,63S,66S)-33-((1H-imidazol-5-yl)methyl)-60-((1H-indol-3-yl)methyl)-1-amino-66-((S)-1-((6S,9S,12S,15S)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((S)-pyrrolidine-2-carboxamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidin-2-yl)-6-(4-aminobutyl)-9-(carboxymethyl)-15-(hydroxymethyl)-12-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-24,57-bis(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-63-(2-carboxyethyl)-12,36,54-tris(3-guanidinopropyl)-30,48,51-tris(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-1-imino-18,27,39-triisobutyl-21,42-bis(mercaptomethyl)-45-methyl-8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-icosaoxo-2,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazanonahexacontan-69-oic acid
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| Formula |
C183H275N55O51S2
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| Molecular Weight |
4125.681
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C183H275N55O51S2/c1-90(2)71-121(162(272)212-113(32-20-66-202-182(194)195)156(266)228-128(79-102-84-198-89-206-102)167(277)226-126(77-100-43-51-106(244)52-44-100)164(274)221-122(72-91(3)4)163(273)229-130(81-140(188)247)169(279)234-134(88-291)172(282)223-123(73-92(5)6)170(280)235-146(96(10)240)176(286)218-114(33-21-67-203-183(196)197)153(263)214-115(53-57-138(186)245)157(267)211-111(30-18-64-200-180(190)191)154(264)220-120(147(189)257)74-97-37-45-103(241)46-38-97)222-171(281)133(87-290)233-149(259)94(8)207-160(270)124(75-98-39-47-104(242)48-40-98)225-165(275)125(76-99-41-49-105(243)50-42-99)224-155(265)112(31-19-65-201-181(192)193)213-168(278)129(80-139(187)246)230-166(276)127(78-101-83-204-108-26-12-11-25-107(101)108)227-159(269)117(55-59-143(251)252)215-158(268)118(56-60-144(253)254)217-175(285)137-36-24-70-238(137)179(289)132(86-239)232-148(258)93(7)208-161(271)131(82-145(255)256)231-152(262)110(27-13-15-61-184)210-141(248)85-205-173(283)135-34-22-68-236(135)177(287)95(9)209-151(261)116(54-58-142(249)250)216-174(284)136-35-23-69-237(136)178(288)119(28-14-16-62-185)219-150(260)109-29-17-63-199-109/h11-12,25-26,37-52,83-84,89-96,109-137,146,199,204,239-244,290-291H,13-24,27-36,53-82,85-88,184-185H2,1-10H3,(H2,186,245)(H2,187,246)(H2,188,247)(H2,189,257)(H,198,206)(H,205,283)(H,207,270)(H,208,271)(H,209,261)(H,210,248)(H,211,267)(H,212,272)(H,213,278)(H,214,263)(H,215,268)(H,216,284)(H,217,285)(H,218,286)(H,219,260)(H,220,264)(H,221,274)(H,222,281)(H,223,282)(H,224,265)(H,225,275)(H,226,277)(H,227,269)(H,228,266)(H,229,273)(H,230,276)(H,231,262)(H,232,258)(H,233,259)(H,234,279)(H,235,280)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H4,190,191,200)(H4,192,193,201)(H4,194,195,202)(H4,196,197,203)/t93-,94-,95-,96+,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-,134-,135-,136-,137-,146-/m0/s1
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| InChIKey |
HILKFRINKSBFFB-RNCWAJBISA-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