General Information of the Compound
| Compound ID |
CP0955858
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| Compound Name |
3,3'-((1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74R,80S,83S,88R)-88-((3S,6S,9S,12S,15S)-9-(3-amino-3-oxopropyl)-3-(carboxymethyl)-12-((R)-1-hydroxyethyl)-6,15-diisobutyl-1,4,7,10,13-pentaoxo-1-(5-oxopyrrolidin-2-yl)-2,5,8,11,14-pentaazahexadecanamido)-42-((6S,9S,12S,15S)-1-amino-6-((S)-1-carboxy-2-(1H-indol-3-yl)ethylcarbamoyl)-9,12-bis(hydroxymethyl)-1-imino-8,11,14-trioxo-2,7,10,13-tetraazahexadecan-15-ylcarbamoyl)-21,33,39-tri-sec-butyl-47-carboxy-62-(carboxymethyl)-6-((2S,5S,8S,11S,14S,17S)-17,21-diamino-14-(2-carboxyethyl)-5-(3-guanidinopropyl)-11-(hydroxymethyl)-2-isobutyl-8-isopropyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazahenicosanamido)-24-(3-guanidinopropyl)-18,36-bis(4-hydroxybenzyl)-27,65,83-tris((R)-1-hydroxyethyl)-56,71-bis(hydroxymethyl)-12,50,59-triisobutyl-30-isopropyl-53-methyl-68-(2-(methylthio)ethyl)-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosaazabicyclo[72.11.7]dononacontane-15,80-diyl)dipropanoic acid
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| Structure |
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| Formula |
C214H343N57O70S7
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| Molecular Weight |
5058.896
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)C3CCC(=O)N3)[C@@H](C)O)CSSC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
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| InChI |
InChI=1S/C214H343N57O70S7/c1-30-103(20)162-203(331)241-122(45-39-68-226-214(222)223)179(307)270-168(111(28)280)209(337)264-161(102(18)19)202(330)267-164(105(22)32-3)204(332)250-136(77-113-48-52-116(282)53-49-113)191(319)266-163(104(21)31-2)205(333)261-147(197(325)231-107(24)170(298)253-141(85-273)195(323)256-142(86-274)193(321)236-120(43-37-66-224-212(218)219)175(303)252-139(210(338)339)78-114-81-227-119-42-34-33-40-117(114)119)91-347-348-94-150(211(340)341)262-187(315)130(71-96(6)7)243-169(297)106(23)230-192(320)140(84-272)255-184(312)132(73-98(10)11)246-189(317)138(80-159(295)296)251-208(336)167(110(27)279)269-181(309)128(64-69-342-29)239-194(322)143(87-275)257-198(326)146-90-344-345-92-148(259-186(314)134(75-100(14)15)249-207(335)166(109(26)278)268-180(308)125(54-59-151(217)283)237-183(311)131(72-97(8)9)245-188(316)137(79-158(293)294)248-176(304)124-55-60-152(284)232-124)199(327)260-149(200(328)271-165(108(25)277)206(334)242-123(56-61-155(287)288)172(300)228-83-154(286)234-146)93-346-343-89-145(173(301)229-82-153(285)233-129(70-95(4)5)182(310)238-127(58-63-157(291)292)177(305)247-135(190(318)265-162)76-112-46-50-115(281)51-47-112)258-185(313)133(74-99(12)13)244-174(302)121(44-38-67-225-213(220)221)240-201(329)160(101(16)17)263-196(324)144(88-276)254-178(306)126(57-62-156(289)290)235-171(299)118(216)41-35-36-65-215/h33-34,40,42,46-53,81,95-111,118,120-150,160-168,227,272-282H,30-32,35-39,41,43-45,54-80,82-94,215-216H2,1-29H3,(H2,217,283)(H,228,300)(H,229,301)(H,230,320)(H,231,325)(H,232,284)(H,233,285)(H,234,286)(H,235,299)(H,236,321)(H,237,311)(H,238,310)(H,239,322)(H,240,329)(H,241,331)(H,242,334)(H,243,297)(H,244,302)(H,245,316)(H,246,317)(H,247,305)(H,248,304)(H,249,335)(H,250,332)(H,251,336)(H,252,303)(H,253,298)(H,254,306)(H,255,312)(H,256,323)(H,257,326)(H,258,313)(H,259,314)(H,260,327)(H,261,333)(H,262,315)(H,263,324)(H,264,337)(H,265,318)(H,266,319)(H,267,330)(H,268,308)(H,269,309)(H,270,307)(H,271,328)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,338,339)(H,340,341)(H4,218,219,224)(H4,220,221,225)(H4,222,223,226)/t103-,104-,105-,106-,107-,108+,109+,110+,111+,118-,120-,121-,122-,123-,124?,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,160-,161-,162-,163-,164-,165-,166-,167-,168-/m0/s1
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| InChIKey |
NAIHDUVGMVAQOH-IDFYMFIFSA-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