General Information of the Compound
| Compound ID |
CP0691273
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| Compound Name |
(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,57S)-3-((6S,12S,15S,18S,21S,24S,27S,30S)-21-((1H-indol-3-yl)methyl)-1-amino-12-(4-aminobutyl)-27-sec-butyl-6-carbamoyl-1-imino-18-isobutyl-15-isopropyl-24-methyl-8,11,14,17,20,23,26,29-octaoxo-31-phenyl-2,7,10,13,16,19,22,25,28-nonaazahentriacontan-30-ylcarbamoyl)-57-((S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)propanamido)-15-(3-amino-3-oxopropyl)-6-(4-aminobutyl)-48-benzyl-21-(2-carboxyethyl)-39-(carboxymethyl)-27-(4-hydroxybenzyl)-45-((R)-1-hydroxyethyl)-51-((S)-1-hydroxyethyl)-30,33,42-tris(hydroxymethyl)-24-isobutyl-36-isopropyl-9,12,52-trimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecaazanonapentacontane-1,59-dicarboxylic acid
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| Structure |
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| Formula |
C150H228N40O45
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| Molecular Weight |
3311.709
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| Canonical SMILES |
CC[C@@H](C)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)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](CCCCN)C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(N)=O)C(C)C
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| InChI |
InChI=1S/C150H228N40O45/c1-18-77(10)120(147(233)168-81(14)127(213)176-105(61-87-64-160-92-37-26-25-36-90(87)92)137(223)178-101(57-74(4)5)138(224)186-118(75(6)7)145(231)175-94(38-27-29-53-151)129(215)161-66-111(198)169-93(123(155)209)40-31-55-159-150(156)157)188-139(225)103(58-84-32-21-19-22-33-84)179-134(220)99(48-52-116(205)206)174-133(219)95(39-28-30-54-152)171-125(211)79(12)165-124(210)78(11)167-132(218)98(45-49-110(154)197)170-112(199)67-162-130(216)97(47-51-115(203)204)173-135(221)100(56-73(2)3)177-136(222)102(60-86-41-43-89(196)44-42-86)180-142(228)107(69-191)183-144(230)109(71-193)184-146(232)119(76(8)9)187-141(227)106(63-117(207)208)181-143(229)108(70-192)185-148(234)121(82(15)194)189-140(226)104(59-85-34-23-20-24-35-85)182-149(235)122(83(16)195)190(17)113(200)68-163-131(217)96(46-50-114(201)202)172-126(212)80(13)166-128(214)91(153)62-88-65-158-72-164-88/h19-26,32-37,41-44,64-65,72-83,91,93-109,118-122,160,191-196H,18,27-31,38-40,45-63,66-71,151-153H2,1-17H3,(H2,154,197)(H2,155,209)(H,158,164)(H,161,215)(H,162,216)(H,163,217)(H,165,210)(H,166,214)(H,167,218)(H,168,233)(H,169,198)(H,170,199)(H,171,211)(H,172,212)(H,173,221)(H,174,219)(H,175,231)(H,176,213)(H,177,222)(H,178,223)(H,179,220)(H,180,228)(H,181,229)(H,182,235)(H,183,230)(H,184,232)(H,185,234)(H,186,224)(H,187,227)(H,188,225)(H,189,226)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H4,156,157,159)/t77-,78+,79+,80-,81+,82+,83-,91+,93-,94-,95+,96-,97+,98+,99+,100+,101-,102+,103+,104+,105-,106+,107+,108+,109+,118-,119+,120-,121-,122+/m1/s1
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| InChIKey |
MYXYQSCQNPRUNA-ZIEYXQRKSA-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