General Information of the Compound
| Compound ID |
CP0964137
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| Compound Name |
3,3'-((3S,6S,9S,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)-21-((1H-indol-3-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)-42-(carboxymethyl)-12,36,54-tris(3-guanidinopropyl)-30,48,51-tris(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-1-imino-18,27,39-triisobutyl-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-((S)-pyrrolidine-2-carboxamido)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 |
C216H330N58O62S2
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| Molecular Weight |
4795.494
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)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]1CSCC(=O)N[C@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCNC(=O)CSC[C@H](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(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)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](Cc1c[nH]c2ccccc12)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/C216H330N58O62S2/c1-116(2)94-147(194(315)248-139(45-33-81-237-215(226)227)188(309)265-154(102-128-108-230-115-241-128)199(320)263-152(100-126-58-66-132(280)67-59-126)196(317)258-148(95-117(3)4)195(316)266-156(104-167(220)283)201(322)264-153(101-127-107-239-134-39-26-25-38-133(127)134)198(319)260-149(96-118(5)6)203(324)271-178(122(10)276)209(330)254-140(46-34-82-238-216(228)229)185(306)250-141(68-72-165(218)281)189(310)247-137(43-31-79-235-213(222)223)186(307)256-146(179(221)300)97-123-52-60-129(277)61-53-123)259-202(323)158(106-177(298)299)257-180(301)119(7)242-192(313)150(98-124-54-62-130(278)63-55-124)262-197(318)151(99-125-56-64-131(279)65-57-125)261-187(308)138(44-32-80-236-214(224)225)249-200(321)155(103-166(219)282)267-205(326)161-112-338-114-171(287)245-136(182(303)234-84-89-335-91-93-336-92-90-334-88-83-233-168(284)50-23-21-19-17-15-13-11-12-14-16-18-20-22-24-51-172(288)289)42-30-78-232-170(286)113-337-111-160(204(325)268-157(105-176(296)297)193(314)243-120(8)181(302)269-159(110-275)212(333)274-87-37-49-164(274)208(329)253-144(71-75-175(294)295)190(311)251-143(191(312)270-161)70-74-174(292)293)246-169(285)109-240-206(327)162-47-35-85-272(162)210(331)121(9)244-184(305)142(69-73-173(290)291)252-207(328)163-48-36-86-273(163)211(332)145(40-27-28-76-217)255-183(304)135-41-29-77-231-135/h25-26,38-39,52-67,107-108,115-122,135-164,178,231,239,275-280H,11-24,27-37,40-51,68-106,109-114,217H2,1-10H3,(H2,218,281)(H2,219,282)(H2,220,283)(H2,221,300)(H,230,241)(H,232,286)(H,233,284)(H,234,303)(H,240,327)(H,242,313)(H,243,314)(H,244,305)(H,245,287)(H,246,285)(H,247,310)(H,248,315)(H,249,321)(H,250,306)(H,251,311)(H,252,328)(H,253,329)(H,254,330)(H,255,304)(H,256,307)(H,257,301)(H,258,317)(H,259,323)(H,260,319)(H,261,308)(H,262,318)(H,263,320)(H,264,322)(H,265,309)(H,266,316)(H,267,326)(H,268,325)(H,269,302)(H,270,312)(H,271,324)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H4,222,223,235)(H4,224,225,236)(H4,226,227,237)(H4,228,229,238)/t119-,120-,121-,122+,135-,136-,137-,138-,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-,178-/m0/s1
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| InChIKey |
FCVRBMKRJMEDCP-FLYJDYBWSA-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