General Information of the Compound
| Compound ID |
CP0964935
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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)-16-(3-amino-3-oxopropyl)-58-((S)-2-((S)-2-amino-3-phenylpropanamido)propanamido)-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-octadecaazahenhexacontanedioic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C152H228N38O45
|
||||||||||||||||||
| Molecular Weight |
3307.717
|
||||||||||||||||||
| 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)NC(=O)[C@@H](N)Cc1ccccc1)[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/C152H228N38O45/c1-17-79(10)122(149(233)168-83(14)129(213)176-107(66-90-68-161-94-41-28-27-40-92(90)94)139(223)178-103(61-76(4)5)140(224)187-120(77(6)7)147(231)175-96(42-29-31-57-153)131(215)162-69-113(198)169-95(125(157)209)44-33-59-160-152(158)159)189-141(225)105(63-87-36-23-19-24-37-87)179-136(220)101(52-56-118(205)206)174-135(219)97(43-30-32-58-154)171-127(211)81(12)165-126(210)80(11)167-134(218)100(49-53-112(156)197)170-114(199)70-163-133(217)99(51-55-117(203)204)173-137(221)102(60-75(2)3)177-138(222)104(65-89-45-47-91(196)48-46-89)180-144(228)109(72-191)183-146(230)111(74-193)184-148(232)121(78(8)9)188-143(227)108(67-119(207)208)181-145(229)110(73-192)185-151(235)124(85(16)195)190-142(226)106(64-88-38-25-20-26-39-88)182-150(234)123(84(15)194)186-115(200)71-164-132(216)98(50-54-116(201)202)172-128(212)82(13)166-130(214)93(155)62-86-34-21-18-22-35-86/h18-28,34-41,45-48,68,75-85,93,95-111,120-124,161,191-196H,17,29-33,42-44,49-67,69-74,153-155H2,1-16H3,(H2,156,197)(H2,157,209)(H,162,215)(H,163,217)(H,164,216)(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,182,234)(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)(H4,158,159,160)/t79-,80-,81-,82-,83-,84+,85+,93-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-,124-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
OQUAVYAQRUPYHA-YQIYYRDPSA-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