General Information of the Compound
| Compound ID |
CP0387236
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C45H69N11O12S
|
||||||||||||||||||
| Molecular Weight |
988.179
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)(C)C)C(=O)NCC(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C45H69N11O12S/c1-6-24(2)37-43(67)51-27(15-16-33(46)58)39(63)52-29(20-34(47)59)40(64)54-31(23-69-18-8-10-36(61)50-28(41(65)55-37)19-25-11-13-26(57)14-12-25)44(68)56-17-7-9-32(56)42(66)53-30(21-45(3,4)5)38(62)49-22-35(48)60/h11-14,24,27-32,37,57H,6-10,15-23H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,61)(H,51,67)(H,52,63)(H,53,66)(H,54,64)(H,55,65)/t24-,27-,28-,29-,30-,31-,32-,37-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XVSGXONVJHRWBK-VNHOCEMUSA-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