General Information of the Compound
| Compound ID |
CP0902549
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(R)-2-((S)-1-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-15-((1H-imidazol-5-yl)methyl)-1-amino-18-(4-aminobutyl)-6-((S)-1-((S)-5-guanidino-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanoyl)pyrrolidine-2-carboxamido)-12-(hydroxymethyl)-1-imino-9-isobutyl-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosane)pyrrolidine-2-carboxamido)hexanoyl)pyrrolidine-2-carboxamido)-3-(4-(benzyloxy)-3-cyclopentylphenyl)propanoic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C82H124N22O17
|
||||||||||||||||||
| Molecular Weight |
1690.031
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(OCc2ccccc2)c(C2CCCC2)c1)C(=O)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C82H124N22O17/c1-4-5-22-57(78(117)104-38-17-28-65(104)77(116)100-61(80(119)120)41-50-29-31-66(53(40-50)51-20-9-10-21-51)121-46-49-18-7-6-8-19-49)97-75(114)63-26-15-36-102(63)68(107)44-91-69(108)54(23-11-12-33-83)94-73(112)60(42-52-43-88-47-92-52)99-74(113)62(45-105)101-72(111)59(39-48(2)3)98-70(109)55(24-13-34-89-81(84)85)95-76(115)64-27-16-37-103(64)79(118)58(25-14-35-90-82(86)87)96-71(110)56-30-32-67(106)93-56/h6-8,18-19,29,31,40,43,47-48,51,54-65,105H,4-5,9-17,20-28,30,32-39,41-42,44-46,83H2,1-3H3,(H,88,92)(H,91,108)(H,93,106)(H,94,112)(H,95,115)(H,96,110)(H,97,114)(H,98,109)(H,99,113)(H,100,116)(H,101,111)(H,119,120)(H4,84,85,89)(H4,86,87,90)/t54-,55-,56-,57-,58-,59-,60-,61+,62-,63-,64-,65-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
IXTUNGODPWUWHO-PKQMNGDDSA-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 | |||||||||||||||||||
| 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