General Information of the Compound
| Compound ID |
CP0539208
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,4R)-1-[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]-N-[(2S)-1-(2-carbamoylhydrazinyl)-4-methyl-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C43H65N13O14
|
||||||||||||||||||
| Molecular Weight |
988.07
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(=O)NC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NNC(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C43H65N13O14/c1-5-21(4)35-41(68)49-25(10-11-31(44)59)36(63)50-28(17-32(45)60)37(64)52-29(18-47-33(61)12-13-34(62)48-27(38(65)53-35)15-22-6-8-23(57)9-7-22)42(69)56-19-24(58)16-30(56)40(67)51-26(14-20(2)3)39(66)54-55-43(46)70/h6-9,20-21,24-30,35,57-58H,5,10-19H2,1-4H3,(H2,44,59)(H2,45,60)(H,47,61)(H,48,62)(H,49,68)(H,50,63)(H,51,67)(H,52,64)(H,53,65)(H,54,66)(H3,46,55,70)/t21-,24+,25-,26-,27-,28-,29-,30-,35-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ARMOONIQUWHMEM-CRTIDYQTSA-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
Protein ID: PT01658, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor