General Information of the Compound
| Compound ID |
CP0734621
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-4-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-3-[4-(2-acetamidoethoxy)phenyl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C84H117N19O22S2
|
||||||||||||||||||
| Molecular Weight |
1809.105
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)NCCCC[C@](C)(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C84H117N19O22S2/c1-43(70(88)113)92-74(117)62(41-65(87)110)97-71(114)58(29-32-66(111)112)100-81(124)84(10,33-15-16-34-89-45(3)105)103-77(120)60(39-49-21-24-50-17-11-12-18-51(50)37-49)96-75(118)59(38-48-22-25-53(26-23-48)125-36-35-90-46(4)106)99-80(123)69(83(8,9)127)102-73(116)57(28-31-64(86)109)94-76(119)61(40-52-42-91-55-20-14-13-19-54(52)55)98-78(121)67(44(2)104)101-72(115)56(27-30-63(85)108)95-79(122)68(82(6,7)126)93-47(5)107/h11-14,17-26,37,42-44,56-62,67-69,91,104,126-127H,15-16,27-36,38-41H2,1-10H3,(H2,85,108)(H2,86,109)(H2,87,110)(H2,88,113)(H,89,105)(H,90,106)(H,92,117)(H,93,107)(H,94,119)(H,95,122)(H,96,118)(H,97,114)(H,98,121)(H,99,123)(H,100,124)(H,101,115)(H,102,116)(H,103,120)(H,111,112)/t43-,44+,56-,57-,58-,59-,60-,61-,62-,67-,68+,69+,84-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NCAJIUHYXITVPB-PHELSQJTSA-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