General Information of the Compound
| Compound ID |
CP0469116
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[3-[3-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]hexadecanamide
Show/Hide
|
||||||||||||||||||
| Formula |
C84H140N24O17S
|
||||||||||||||||||
| Molecular Weight |
1790.262
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(N)=O)C1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C84H140N24O17S/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-39-66(110)93-44-30-45-108-70(114)48-65(82(108)125)126-52-64(80(123)100-54(3)74(117)104-61(37-28-42-94-83(89)90)76(119)102-59(72(88)115)35-24-26-40-85)106-78(121)60(36-25-27-41-86)105-77(120)62(38-29-43-95-84(91)92)103-73(116)53(2)99-68(112)51-98-81(124)71(55(4)109)107-79(122)63(47-57-33-21-18-22-34-57)101-69(113)50-96-67(111)49-97-75(118)58(87)46-56-31-19-17-20-32-56/h17-22,31-34,53-55,58-65,71,109H,5-16,23-30,35-52,85-87H2,1-4H3,(H2,88,115)(H,93,110)(H,96,111)(H,97,118)(H,98,124)(H,99,112)(H,100,123)(H,101,113)(H,102,119)(H,103,116)(H,104,117)(H,105,120)(H,106,121)(H,107,122)(H4,89,90,94)(H4,91,92,95)/t53-,54-,55+,58-,59-,60-,61-,62-,63-,64-,65?,71-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PYFQIOADNBQTIO-SACOPXEASA-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 | |||||||||||||||||||
| 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