General Information of the Compound
| Compound ID |
CP0957915
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| Compound Name |
18-[[4-[2-[2-[2-[6-[[(21R,24S,27S,30S,33S,36S,39S,42R)-42-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-21-[[2-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-39-benzyl-24,36-bis[(2S)-butan-2-yl]-33-(2-carboxyethyl)-30-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-4,12,16,23,26,29,32,35,38,41,47,48,49-tridecaoxo-19,44-dithia-1,5,11,15,22,25,28,31,34,37,40-undecazatricyclo[43.2.1.115,18]nonatetracontane-10-carbonyl]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
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| Structure |
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| Formula |
C244H370N54O78S2
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| Molecular Weight |
5372.078
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC2CC(=O)N(CCC(=O)NCCCCC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CCN3C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(N)=O)NC1=O)C3=O)C2=O
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| InChI |
InChI=1S/C244H370N54O78S2/c1-19-132(9)199-231(361)270-156(80-87-195(328)329)217(347)276-165(111-143-117-255-149-57-41-40-56-147(143)149)220(350)273-161(107-130(5)6)222(352)288-200(133(10)20-2)232(362)284-171(211(341)258-120-185(313)264-158(60-43-46-92-246)237(367)293-97-50-61-173(293)229(359)282-170(124-301)226(356)281-169(123-300)210(340)257-119-184(312)260-136(13)236(366)295-99-52-63-175(295)239(369)296-100-53-64-176(296)238(368)294-98-51-62-174(294)228(358)280-168(122-299)204(249)334)126-377-177-115-189(317)298(241(177)371)102-90-183(311)263-150(208(338)254-95-48-34-33-47-93-252-187(315)125-376-105-104-375-103-96-253-180(308)82-75-159(242(372)373)265-182(310)65-38-31-29-27-25-23-21-22-24-26-28-30-32-39-66-190(318)319)59-44-49-94-251-181(309)89-101-297-188(316)116-178(240(297)370)378-127-172(227(357)275-163(223(353)289-199)108-140-54-36-35-37-55-140)283-213(343)151(58-42-45-91-245)266-206(336)135(12)261-205(335)134(11)262-212(342)153(77-84-192(322)323)267-214(344)154(78-85-193(324)325)268-215(345)155(79-86-194(326)327)269-218(348)160(106-129(3)4)272-219(349)162(109-141-67-71-145(305)72-68-141)274-216(346)157(81-88-196(330)331)271-234(364)203(139(16)304)291-230(360)198(131(7)8)287-225(355)167(114-197(332)333)277-221(351)166(113-179(248)307)279-235(365)202(138(15)303)290-224(354)164(110-142-69-73-146(306)74-70-142)278-233(363)201(137(14)302)286-186(314)121-256-209(339)152(76-83-191(320)321)285-243(374)244(17,18)292-207(337)148(247)112-144-118-250-128-259-144/h35-37,40-41,54-57,67-74,117-118,128-139,148,150-178,198-203,255,299-306H,19-34,38-39,42-53,58-66,75-116,119-127,245-247H2,1-18H3,(H2,248,307)(H2,249,334)(H,250,259)(H,251,309)(H,252,315)(H,253,308)(H,254,338)(H,256,339)(H,257,340)(H,258,341)(H,260,312)(H,261,335)(H,262,342)(H,263,311)(H,264,313)(H,265,310)(H,266,336)(H,267,344)(H,268,345)(H,269,348)(H,270,361)(H,271,364)(H,272,349)(H,273,350)(H,274,346)(H,275,357)(H,276,347)(H,277,351)(H,278,363)(H,279,365)(H,280,358)(H,281,356)(H,282,359)(H,283,343)(H,284,362)(H,285,374)(H,286,314)(H,287,355)(H,288,352)(H,289,353)(H,290,354)(H,291,360)(H,292,337)(H,318,319)(H,320,321)(H,322,323)(H,324,325)(H,326,327)(H,328,329)(H,330,331)(H,332,333)(H,372,373)/t132-,133-,134-,135-,136-,137+,138+,139+,148-,150?,151-,152-,153-,154-,155-,156-,157-,158-,159?,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177?,178?,198-,199-,200-,201-,202-,203-/m0/s1
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| InChIKey |
KNJFMRIFYMEYIL-GQEVNONFSA-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