General Information of the Compound
| Compound ID |
CP0667026
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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)-N-methylpropanamido)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-dimethyl-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
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C150H228N40O45
|
||||||||||||||||||
| Molecular Weight |
3311.709
|
||||||||||||||||||
| 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)N(C)C(=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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C150H228N40O45/c1-18-77(10)120(146(232)167-80(13)126(212)175-105(61-87-64-160-92-37-26-25-36-90(87)92)136(222)177-101(57-74(4)5)137(223)186-118(75(6)7)144(230)174-94(38-27-29-53-151)128(214)161-66-111(198)168-93(123(155)209)40-31-55-159-150(156)157)188-138(224)103(58-84-32-21-19-22-33-84)178-133(219)99(48-52-116(205)206)173-132(218)95(39-28-30-54-152)170-125(211)79(12)165-124(210)78(11)166-131(217)98(45-49-110(154)197)169-112(199)67-162-130(216)97(47-51-115(203)204)172-134(220)100(56-73(2)3)176-135(221)102(60-86-41-43-89(196)44-42-86)179-141(227)107(69-191)182-143(229)109(71-193)183-145(231)119(76(8)9)187-140(226)106(63-117(207)208)180-142(228)108(70-192)184-148(234)122(83(16)195)189-139(225)104(59-85-34-23-20-24-35-85)181-147(233)121(82(15)194)185-113(200)68-163-129(215)96(46-50-114(201)202)171-127(213)81(14)190(17)149(235)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,161,214)(H,162,216)(H,163,215)(H,165,210)(H,166,217)(H,167,232)(H,168,198)(H,169,199)(H,170,211)(H,171,213)(H,172,220)(H,173,218)(H,174,230)(H,175,212)(H,176,221)(H,177,222)(H,178,219)(H,179,227)(H,180,228)(H,181,233)(H,182,229)(H,183,231)(H,184,234)(H,185,200)(H,186,223)(H,187,226)(H,188,224)(H,189,225)(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
Show/Hide
|
||||||||||||||||||
| InChIKey |
JHKWLJKULKSRBT-GPVAWQOBSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound