General Information of the Compound
| Compound ID |
CP0891098
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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-(12-(6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enamido)dodecanamido)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 |
C226H334N48O74
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| Molecular Weight |
4907.42
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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)CCCCCCCCCCCNC(=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/C226H334N48O74/c1-20-118(10)183(215(333)251-139(50-35-38-86-227)193(311)236-107-171(289)244-148(52-36-39-87-228)221(339)271-90-42-53-161(271)212(330)263-159(110-276)211(329)262-158(109-275)195(313)238-105-169(287)240-123(15)220(338)273-92-44-55-163(273)223(341)274-93-45-56-164(274)222(340)272-91-43-54-162(272)213(331)264-160(111-277)225(344)345)267-207(325)151(95-115(5)6)255-205(323)155(99-130-103-234-138-49-34-33-48-134(130)138)258-202(320)146(75-84-178(301)302)252-216(334)184(119(11)21-2)268-208(326)153(96-127-46-30-29-31-47-127)257-200(318)145(74-83-177(299)300)248-197(315)140(51-37-41-89-233-167(285)78-69-149(224(342)343)245-168(286)57-32-27-25-23-22-24-26-28-40-88-232-166(284)77-59-117(9)58-68-135-188(307)181-136(112-348-226(181)346)120(12)189(135)347-19)246-191(309)122(14)241-190(308)121(13)242-196(314)142(71-80-174(293)294)247-198(316)143(72-81-175(295)296)249-199(317)144(73-82-176(297)298)250-203(321)150(94-114(3)4)254-204(322)152(97-128-60-64-132(281)65-61-128)256-201(319)147(76-85-179(303)304)253-218(336)187(126(18)280)270-214(332)182(116(7)8)266-210(328)157(102-180(305)306)259-206(324)156(101-165(230)283)261-219(337)186(125(17)279)269-209(327)154(98-129-62-66-133(282)67-63-129)260-217(335)185(124(16)278)265-172(290)108-237-194(312)141(70-79-173(291)292)243-170(288)106-235-192(310)137(229)100-131-104-231-113-239-131/h29-31,33-34,46-49,58,60-67,103-104,113-116,118-119,121-126,137,139-164,182-187,234,275-282,307H,20-28,32,35-45,50-57,59,68-102,105-112,227-229H2,1-19H3,(H2,230,283)(H,231,239)(H,232,284)(H,233,285)(H,235,310)(H,236,311)(H,237,312)(H,238,313)(H,240,287)(H,241,308)(H,242,314)(H,243,288)(H,244,289)(H,245,286)(H,246,309)(H,247,316)(H,248,315)(H,249,317)(H,250,321)(H,251,333)(H,252,334)(H,253,336)(H,254,322)(H,255,323)(H,256,319)(H,257,318)(H,258,320)(H,259,324)(H,260,335)(H,261,337)(H,262,329)(H,263,330)(H,264,331)(H,265,290)(H,266,328)(H,267,325)(H,268,326)(H,269,327)(H,270,332)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H,303,304)(H,305,306)(H,342,343)(H,344,345)/b117-58+/t118-,119-,121-,122-,123-,124+,125+,126+,137-,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-,182-,183-,184-,185-,186-,187-/m0/s1
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| InChIKey |
RIZIDLIMUHSQES-ZQDBKDTMSA-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