General Information of the Compound
| Compound ID |
CP0965338
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| Compound Name |
(2S,5S,8S,11S,14S,17S,20R,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62S,65S)-32-((1H-imidazol-5-yl)methyl)-59-((1H-indol-3-yl)methyl)-65-((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)-23,56-bis(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-62-(2-carboxyethyl)-5,11,35,53-tetrakis(3-guanidinopropyl)-2,29,47,50-tetrakis(4-hydroxybenzyl)-14-((R)-1-hydroxyethyl)-17,26,38-triisobutyl-20,41-bis(mercaptomethyl)-44-methyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64-henicosaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63-henicosaazaoctahexacontane-1,68-dioic acid
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| Structure |
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| Formula |
C219H340N60O60S2
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| Molecular Weight |
4837.623
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| Canonical SMILES |
CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@@H]1CCCNC(=O)CSC[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=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]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](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](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)CSCC(=O)N1
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| InChI |
InChI=1S/C219H340N60O60S2/c1-12-13-14-15-16-17-18-19-20-21-22-51-172(289)237-85-92-337-97-98-338-93-86-238-173(290)76-91-336-95-96-339-94-87-239-185(305)140-43-30-80-236-175(292)117-340-115-164(207(327)263-152(99-120(2)3)198(318)253-144(46-33-83-242-218(230)231)192(312)269-159(107-132-112-234-119-246-132)203(323)267-157(105-130-58-66-136(285)67-59-130)200(320)262-153(100-121(4)5)199(319)270-161(109-171(224)288)205(325)275-165(116-341-118-176(293)251-140)208(328)264-154(101-122(6)7)206(326)276-181(126(11)281)212(332)259-145(47-34-84-243-219(232)233)189(309)255-146(68-72-169(222)286)193(313)252-142(44-31-81-240-216(226)227)190(310)261-151(182(225)302)102-127-52-60-133(282)61-53-127)274-184(304)124(9)247-196(316)155(103-128-54-62-134(283)63-55-128)266-201(321)156(104-129-56-64-135(284)65-57-129)265-191(311)143(45-32-82-241-217(228)229)254-204(324)160(108-170(223)287)271-202(322)158(106-131-111-244-138-39-24-23-38-137(131)138)268-195(315)148(70-74-178(296)297)256-194(314)149(71-75-179(298)299)258-211(331)168-50-37-90-279(168)215(335)163(114-280)273-183(303)123(8)248-197(317)162(110-180(300)301)272-188(308)141(40-25-27-77-220)250-174(291)113-245-209(329)166-48-35-88-277(166)213(333)125(10)249-187(307)147(69-73-177(294)295)257-210(330)167-49-36-89-278(167)214(334)150(41-26-28-78-221)260-186(306)139-42-29-79-235-139/h23-24,38-39,52-67,111-112,119-126,139-168,181,235,244,280-285H,12-22,25-37,40-51,68-110,113-118,220-221H2,1-11H3,(H2,222,286)(H2,223,287)(H2,224,288)(H2,225,302)(H,234,246)(H,236,292)(H,237,289)(H,238,290)(H,239,305)(H,245,329)(H,247,316)(H,248,317)(H,249,307)(H,250,291)(H,251,293)(H,252,313)(H,253,318)(H,254,324)(H,255,309)(H,256,314)(H,257,330)(H,258,331)(H,259,332)(H,260,306)(H,261,310)(H,262,320)(H,263,327)(H,264,328)(H,265,311)(H,266,321)(H,267,323)(H,268,315)(H,269,312)(H,270,319)(H,271,322)(H,272,308)(H,273,303)(H,274,304)(H,275,325)(H,276,326)(H,294,295)(H,296,297)(H,298,299)(H,300,301)(H4,226,227,240)(H4,228,229,241)(H4,230,231,242)(H4,232,233,243)/t123-,124-,125-,126+,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164+,165-,166-,167-,168-,181-/m0/s1
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| InChIKey |
VVIRXLDEJYXBEX-UEAPISFRSA-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