General Information of the Compound
| Compound ID |
CP0437371
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-{2-[2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propionylamino]-3-(1H-indol-3-yl)-propionylamino]-propionylamino}-N-{[2-(3H-imidazol-4-yl)-1-(1-isobutyl-hexylcarbamoyl)-ethylcarbamoyl]-methyl}-3-methyl-butyramide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C45H66N12O7
|
||||||||||||||||||
| Molecular Weight |
887.1
|
||||||||||||||||||
| Canonical SMILES |
CCCCC[C@@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C45H66N12O7/c1-8-9-10-13-31(16-26(2)3)54-43(62)38(19-33-22-47-25-51-33)55-39(59)23-49-45(64)40(27(4)5)57-41(60)28(6)52-42(61)36(17-30-20-48-35-15-12-11-14-34(30)35)56-44(63)37(53-29(7)58)18-32-21-46-24-50-32/h11-12,14-15,20-22,24-28,31,36-38,40,48H,8-10,13,16-19,23H2,1-7H3,(H,46,50)(H,47,51)(H,49,64)(H,52,61)(H,53,58)(H,54,62)(H,55,59)(H,56,63)(H,57,60)/t28-,31-,36-,37-,38-,40-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YTTRJMIYIJHLCA-HPHLLARLSA-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