General Information of the Compound
| Compound ID |
CP0150085
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C57H77N15O12
|
||||||||||||||||||
| Molecular Weight |
1164.336
|
||||||||||||||||||
| Canonical SMILES |
CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C57H77N15O12/c1-33(2)26-42(51(79)64-40(20-13-25-63-56(61)62-3)50(78)65-41(48(60)76)28-34-14-7-4-8-15-34)70-57(84)72-71-55(83)44(30-36-18-11-6-12-19-36)67-54(82)46(32-73)69-53(81)45(31-47(59)75)68-52(80)43(29-35-16-9-5-10-17-35)66-49(77)39(58)27-37-21-23-38(74)24-22-37/h4-12,14-19,21-24,33,39-46,73-74H,13,20,25-32,58H2,1-3H3,(H2,59,75)(H2,60,76)(H,64,79)(H,65,78)(H,66,77)(H,67,82)(H,68,80)(H,69,81)(H,71,83)(H3,61,62,63)(H2,70,72,84)/t39-,40+,41+,42+,43+,44+,45+,46+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KRFPQXDNIGUKSZ-BWLQCVBFSA-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