General Information of the Compound
| Compound ID |
CP0553574
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-(hexadecanoylamino)hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C76H117N17O17
|
||||||||||||||||||
| Molecular Weight |
1540.874
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C76H117N17O17/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-28-65(100)82-37-22-21-26-54(87-73(108)60(43-63(77)98)92-72(107)59(85-48(4)95)42-51-31-35-53(97)36-32-51)70(105)91-61(44-64(78)99)74(109)93-62(46-94)75(110)90-58(41-49-24-18-17-19-25-49)68(103)84-45-66(101)86-57(39-47(2)3)71(106)88-55(27-23-38-83-76(80)81)69(104)89-56(67(79)102)40-50-29-33-52(96)34-30-50/h17-19,24-25,29-36,47,54-62,94,96-97H,5-16,20-23,26-28,37-46H2,1-4H3,(H2,77,98)(H2,78,99)(H2,79,102)(H,82,100)(H,84,103)(H,85,95)(H,86,101)(H,87,108)(H,88,106)(H,89,104)(H,90,110)(H,91,105)(H,92,107)(H,93,109)(H4,80,81,83)/t54-,55-,56-,57-,58-,59-,60-,61-,62-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RGTKOGRZZGFEMK-CRYQQEPOSA-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