General Information of the Compound
| Compound ID |
CP0134996
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]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 |
C51H73N15O13
|
||||||||||||||||||
| Molecular Weight |
1104.237
|
||||||||||||||||||
| 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](CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C51H73N15O13/c1-28(2)21-36(45(74)58-34(15-10-20-57-50(55)56-3)44(73)59-35(42(54)71)23-29-11-6-4-7-12-29)64-51(79)66-65-49(78)37(24-30-13-8-5-9-14-30)60-48(77)40(27-68)63-46(75)38(25-41(53)70)61-47(76)39(26-67)62-43(72)33(52)22-31-16-18-32(69)19-17-31/h4-9,11-14,16-19,28,33-40,67-69H,10,15,20-27,52H2,1-3H3,(H2,53,70)(H2,54,71)(H,58,74)(H,59,73)(H,60,77)(H,61,76)(H,62,72)(H,63,75)(H,65,78)(H3,55,56,57)(H2,64,66,79)/t33-,34+,35+,36+,37+,38+,39+,40+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JSOGMSMRQPKZMU-PBDMPTIOSA-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