General Information of the Compound
| Compound ID |
CP0415503
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[3-[6-[3-[3-[3,4-dimethoxy-5-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C81H120N18O19S
|
||||||||||||||||||
| Molecular Weight |
1682.025
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCOCCOCCOCCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C81H120N18O19S/c1-7-29-97-30-13-18-57(97)48-88-73(105)59-40-54(42-65(114-5)71(59)115-6)17-15-39-119-66-45-69(103)99(79(66)111)31-11-9-10-21-67(101)86-28-16-33-116-35-37-118-38-36-117-34-26-68(102)92-61(43-55-46-84-49-89-55)75(107)91-52(4)72(104)96-70(51(3)8-2)77(109)94-62(41-53-22-24-58(100)25-23-53)78(110)98-32-14-20-64(98)76(108)93-60(19-12-27-87-81(82)83)74(106)95-63(80(112)113)44-56-47-85-50-90-56/h7,22-25,40,42,46-47,49-52,57,60-64,66,70,100H,1,8-21,26-39,41,43-45,48H2,2-6H3,(H,84,89)(H,85,90)(H,86,101)(H,88,105)(H,91,107)(H,92,102)(H,93,108)(H,94,109)(H,95,106)(H,96,104)(H,112,113)(H4,82,83,87)/t51-,52-,57-,60-,61-,62-,63-,64-,66?,70-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LKASSMVPOODRNL-PBFRATGOSA-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