General Information of the Compound
| Compound ID |
CP0955753
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| Compound Name |
3,3'-((3S,6S,9R,15S,24R,27S,30S,33S,38aS)-9-((6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-33-((1H-imidazol-5-yl)methyl)-1,59-diamino-24-(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-12,36,54-tris(3-guanidinopropyl)-30,48,51-tris(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-42-(hydroxymethyl)-1-imino-21,27,39-triisobutyl-18-isopropyl-45-methyl-8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-octadecaoxo-2,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecaazanonapentacontan-57-ylcarbamoyl)-24-(2-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((2S,3S)-2-amino-3-methylpentanamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidine-2-carboxamido)acetamido)-15-(29-carboxy-13-oxo-3,6,9-trioxa-12-azanonacosylcarbamoyl)-27-(carboxymethyl)-33-(hydroxymethyl)-30-methyl-1,4,7,13,20,25,28,31,34-nonaoxohexatriacontahydropyrrolo[2,1-l][1,26,4,7,10,13,16,19,22,29,34]dithianonaazacyclohexatriacontine-3,6-diyl)dipropanoic acid
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| Structure |
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| Formula |
C210H333N57O61S2
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| Molecular Weight |
4696.446
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| Canonical SMILES |
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H]1CSCC(=O)NCCC[C@@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)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](CC(C)C)C(=O)N[C@H](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)C(C)C)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)NC1=O
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| InChI |
InChI=1S/C210H333N57O61S2/c1-15-116(10)170(215)201(320)248-139(40-30-31-75-211)205(324)266-84-38-47-156(266)199(318)245-136(68-72-166(284)285)177(296)237-119(13)204(323)265-83-37-46-155(265)198(317)233-104-162(279)239-153-107-329-109-163(280)226-76-32-41-130(176(295)228-82-87-327-89-91-328-90-88-326-86-81-227-161(278)49-28-26-24-22-20-18-16-17-19-21-23-25-27-29-50-165(282)283)238-164(281)110-330-108-154(262-184(303)137(69-73-167(286)287)244-183(302)138(70-74-168(288)289)246-200(319)157-48-39-85-267(157)206(325)152(106-269)261-175(294)118(12)236-186(305)150(102-169(290)291)259-196(153)315)197(316)258-148(100-159(213)276)192(311)242-132(43-34-78-230-208(219)220)180(299)253-145(97-123-55-63-128(273)64-56-123)190(309)254-144(96-122-53-61-127(272)62-54-122)185(304)235-117(11)174(293)260-151(105-268)195(314)252-141(92-112(2)3)187(306)241-133(44-35-79-231-209(221)222)181(300)256-147(99-125-103-225-111-234-125)191(310)255-146(98-124-57-65-129(274)66-58-124)189(308)250-142(93-113(4)5)188(307)257-149(101-160(214)277)193(312)251-143(94-114(6)7)194(313)263-171(115(8)9)202(321)264-172(120(14)270)203(322)247-134(45-36-80-232-210(223)224)178(297)243-135(67-71-158(212)275)182(301)240-131(42-33-77-229-207(217)218)179(298)249-140(173(216)292)95-121-51-59-126(271)60-52-121/h51-66,103,111-120,130-157,170-172,268-274H,15-50,67-102,104-110,211,215H2,1-14H3,(H2,212,275)(H2,213,276)(H2,214,277)(H2,216,292)(H,225,234)(H,226,280)(H,227,278)(H,228,295)(H,233,317)(H,235,304)(H,236,305)(H,237,296)(H,238,281)(H,239,279)(H,240,301)(H,241,306)(H,242,311)(H,243,297)(H,244,302)(H,245,318)(H,246,319)(H,247,322)(H,248,320)(H,249,298)(H,250,308)(H,251,312)(H,252,314)(H,253,299)(H,254,309)(H,255,310)(H,256,300)(H,257,307)(H,258,316)(H,259,315)(H,260,293)(H,261,294)(H,262,303)(H,263,313)(H,264,321)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H4,217,218,229)(H4,219,220,230)(H4,221,222,231)(H4,223,224,232)/t116-,117-,118-,119-,120+,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,170-,171-,172-/m0/s1
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| InChIKey |
XFJPKEXINOUKTD-YRDKVTCSSA-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