General Information of the Compound
| Compound ID |
CP0503344
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-acetamido-N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]butanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C47H57N9O12
|
||||||||||||||||||
| Molecular Weight |
940.024
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@@H](CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C47H57N9O12/c1-25(58)50-36(21-39(61)56-47-40(51-26(2)59)42(63)41(62)37(24-57)68-47)46(67)55-35-20-38(60)53-34(19-29-22-48-32-16-10-9-15-31(29)32)45(66)54-33(18-28-13-7-4-8-14-28)44(65)52-30(23-49-43(35)64)17-27-11-5-3-6-12-27/h3-16,22,30,33-37,40-42,47-48,57,62-63H,17-21,23-24H2,1-2H3,(H,49,64)(H,50,58)(H,51,59)(H,52,65)(H,53,60)(H,54,66)(H,55,67)(H,56,61)/t30-,33+,34+,35-,36+,37-,40-,41-,42-,47-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DODHZYCKVWXQJI-GKZILGEPSA-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