General Information of the Compound
| Compound ID |
CP0963659
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,70S)-64-((1H-imidazol-5-yl)methyl)-4-((2S,5S,8S,11S,17S)-21-amino-11-(4-aminobutyl)-8-sec-butyl-17-((S)-2-((S)-1-((S)-1-(2-((S)-1-((S)-2-((S)-2-((S)-2-((S)-1-carboxy-2-hydroxyethylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-2-oxoethylamino)-3-hydroxy-1-oxopropan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-1-(1H-indol-3-yl)-5-isobutyl-3,6,9,12,15-pentaoxo-4,7,10,13,16-pentaazahenicosan-2-ylcarbamoyl)-52-(2-amino-2-oxoethyl)-70-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-10-benzyl-7-sec-butyl-16-(4-((S)-4-carboxy-4-(6-(6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enamido)hexanamido)butanamido)butyl)-13,25,28,31,40-pentakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-19,22-dimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-docosaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68-docosaazatriheptacontane-1,73-dioic acid
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| Structure |
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| Formula |
C220H322N48O74
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| Molecular Weight |
4823.258
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)O)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](Cc1ccc(O)cc1)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](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
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| InChI |
InChI=1S/C220H322N48O74/c1-20-112(10)177(209(327)245-133(44-29-32-80-221)187(305)230-101-165(283)238-142(46-30-33-81-222)215(333)265-84-36-47-155(265)206(324)257-153(104-270)205(323)256-152(103-269)189(307)232-99-163(281)234-117(15)214(332)267-86-38-49-157(267)217(335)268-87-39-50-158(268)216(334)266-85-37-48-156(266)207(325)258-154(105-271)219(338)339)261-201(319)145(89-109(5)6)249-199(317)149(93-124-97-228-132-43-28-27-42-128(124)132)252-196(314)140(69-78-172(295)296)246-210(328)178(113(11)21-2)262-202(320)147(90-121-40-24-22-25-41-121)251-194(312)139(68-77-171(293)294)242-191(309)134(45-31-35-83-227-161(279)72-63-143(218(336)337)239-162(280)51-26-23-34-82-226-160(278)71-53-111(9)52-62-129-182(301)175-130(106-342-220(175)340)114(12)183(129)341-19)240-185(303)116(14)235-184(302)115(13)236-190(308)136(65-74-168(287)288)241-192(310)137(66-75-169(289)290)243-193(311)138(67-76-170(291)292)244-197(315)144(88-108(3)4)248-198(316)146(91-122-54-58-126(275)59-55-122)250-195(313)141(70-79-173(297)298)247-212(330)181(120(18)274)264-208(326)176(110(7)8)260-204(322)151(96-174(299)300)253-200(318)150(95-159(224)277)255-213(331)180(119(17)273)263-203(321)148(92-123-56-60-127(276)61-57-123)254-211(329)179(118(16)272)259-166(284)102-231-188(306)135(64-73-167(285)286)237-164(282)100-229-186(304)131(223)94-125-98-225-107-233-125/h22,24-25,27-28,40-43,52,54-61,97-98,107-110,112-113,115-120,131,133-158,176-181,228,269-276,301H,20-21,23,26,29-39,44-51,53,62-96,99-106,221-223H2,1-19H3,(H2,224,277)(H,225,233)(H,226,278)(H,227,279)(H,229,304)(H,230,305)(H,231,306)(H,232,307)(H,234,281)(H,235,302)(H,236,308)(H,237,282)(H,238,283)(H,239,280)(H,240,303)(H,241,310)(H,242,309)(H,243,311)(H,244,315)(H,245,327)(H,246,328)(H,247,330)(H,248,316)(H,249,317)(H,250,313)(H,251,312)(H,252,314)(H,253,318)(H,254,329)(H,255,331)(H,256,323)(H,257,324)(H,258,325)(H,259,284)(H,260,322)(H,261,319)(H,262,320)(H,263,321)(H,264,326)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,336,337)(H,338,339)/b111-52+/t112-,113-,115-,116-,117-,118+,119+,120+,131-,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-,158-,176-,177-,178-,179-,180-,181-/m0/s1
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| InChIKey |
INGNEJANXYPUTF-VMRLHRELSA-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