General Information of the Compound
| Compound ID |
CP0968015
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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-((S)-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-yl)carbamoyl)-58-((S)-2-((S)-2-amino-3-(1H-imidazol-4-yl)propanamido)propanamido)-16-(3-amino-3-oxopropyl)-7-(4-aminobutyl)-49-benzyl-22-(2-carboxyethyl)-40-(carboxymethyl)-28-(4-hydroxybenzyl)-46-((R)-1-hydroxyethyl)-25-isobutyl-37-isopropyl-52-((R)-1-methoxyethyl)-31,34,43-tris(methoxymethyl)-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-octadecaazahenhexacontanedioic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C153H234N40O45
|
||||||||||||||||||
| Molecular Weight |
3353.79
|
||||||||||||||||||
| 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](COC)NC(=O)[C@H](COC)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](COC)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)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)OC)[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/C153H234N40O45/c1-21-80(10)123(150(232)171-84(14)130(212)179-108(64-90-67-163-95-40-29-28-39-93(90)95)140(222)181-104(60-77(4)5)141(223)190-121(78(6)7)148(230)178-97(41-30-32-56-154)132(214)164-69-114(197)172-96(126(158)208)43-34-58-162-153(159)160)192-142(224)106(61-87-35-24-22-25-36-87)182-137(219)102(51-55-119(204)205)177-136(218)98(42-31-33-57-155)174-128(210)82(12)168-127(209)81(11)170-135(217)101(48-52-113(157)196)173-115(198)70-165-134(216)100(50-54-118(202)203)176-138(220)103(59-76(2)3)180-139(221)105(63-89-44-46-92(195)47-45-89)183-145(227)110(72-235-17)186-147(229)112(74-237-19)187-149(231)122(79(8)9)191-144(226)109(66-120(206)207)184-146(228)111(73-236-18)188-151(233)124(85(15)194)193-143(225)107(62-88-37-26-23-27-38-88)185-152(234)125(86(16)238-20)189-116(199)71-166-133(215)99(49-53-117(200)201)175-129(211)83(13)169-131(213)94(156)65-91-68-161-75-167-91/h22-29,35-40,44-47,67-68,75-86,94,96-112,121-125,163,194-195H,21,30-34,41-43,48-66,69-74,154-156H2,1-20H3,(H2,157,196)(H2,158,208)(H,161,167)(H,164,214)(H,165,216)(H,166,215)(H,168,209)(H,169,213)(H,170,217)(H,171,232)(H,172,197)(H,173,198)(H,174,210)(H,175,211)(H,176,220)(H,177,218)(H,178,230)(H,179,212)(H,180,221)(H,181,222)(H,182,219)(H,183,227)(H,184,228)(H,185,234)(H,186,229)(H,187,231)(H,188,233)(H,189,199)(H,190,223)(H,191,226)(H,192,224)(H,193,225)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H4,159,160,162)/t80-,81-,82-,83-,84-,85+,86+,94-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,121-,122-,123-,124-,125-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
GPZRXYYUFJICHR-PTZOYWKSSA-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 | |||||||||||||||||||
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