General Information of the Compound
| Compound ID |
CP0683736
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| Compound Name |
(4S,7S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,58S)-4-((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)-58-((S)-3-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-2-methylpropanamido)-16-(3-amino-3-oxopropyl)-7-(4-aminobutyl)-49-benzyl-22-(2-carboxyethyl)-40-(carboxymethyl)-28-(4-hydroxybenzyl)-46,52-bis((R)-1-hydroxyethyl)-31,34,43-tris(hydroxymethyl)-25-isobutyl-37-isopropyl-10,13-dimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaazahenhexacontane-1,61-dioic 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](NC(=O)CNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](C)CNC(=O)[C@H](N)Cc1cnc[nH]1)[C@H](C)O)[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/c1-17-77(10)120(147(233)168-81(14)127(213)176-105(60-87-64-160-92-36-25-24-35-90(87)92)137(223)178-101(56-74(4)5)138(224)187-118(75(6)7)145(231)175-94(37-26-28-52-151)129(215)162-66-111(198)169-93(123(155)209)39-30-54-159-150(156)157)189-139(225)103(57-84-31-20-18-21-32-84)179-134(220)99(47-51-116(205)206)174-133(219)95(38-27-29-53-152)172-126(212)80(13)166-125(211)79(12)167-132(218)98(44-48-110(154)197)170-112(199)67-163-131(217)97(46-50-115(203)204)173-135(221)100(55-73(2)3)177-136(222)102(59-86-40-42-89(196)43-41-86)180-142(228)107(69-191)183-144(230)109(71-193)184-146(232)119(76(8)9)188-141(227)106(62-117(207)208)181-143(229)108(70-192)185-149(235)122(83(16)195)190-140(226)104(58-85-33-22-19-23-34-85)182-148(234)121(82(15)194)186-113(200)68-164-130(216)96(45-49-114(201)202)171-124(210)78(11)63-161-128(214)91(153)61-88-65-158-72-165-88/h18-25,31-36,40-43,64-65,72-83,91,93-109,118-122,160,191-196H,17,26-30,37-39,44-63,66-71,151-153H2,1-16H3,(H2,154,197)(H2,155,209)(H,158,165)(H,161,214)(H,162,215)(H,163,217)(H,164,216)(H,166,211)(H,167,218)(H,168,233)(H,169,198)(H,170,199)(H,171,210)(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,182,234)(H,183,230)(H,184,232)(H,185,235)(H,186,200)(H,187,224)(H,188,227)(H,189,225)(H,190,226)(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+/m0/s1
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| InChIKey |
HYJKRIGZWYIUTE-NARSCVCCSA-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