General Information of the Compound
| Compound ID |
CP0541177
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C35H51N9O10S2
|
||||||||||||||||||
| Molecular Weight |
821.98
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C35H51N9O10S2/c1-3-18(2)29-34(53)40-21(10-11-26(36)46)31(50)41-23(16-27(37)47)32(51)42-24(35(54)44-13-4-5-25(44)30(38)49)17-56-55-14-12-28(48)39-22(33(52)43-29)15-19-6-8-20(45)9-7-19/h6-9,18,21-25,29,45H,3-5,10-17H2,1-2H3,(H2,36,46)(H2,37,47)(H2,38,49)(H,39,48)(H,40,53)(H,41,50)(H,42,51)(H,43,52)/t18-,21-,22-,23-,24-,25-,29-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
FJAHOHMHMOOEFS-ATHUSUEXSA-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