General Information of the Compound
| Compound ID |
CP0498001
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-imidazol-2-ylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C80H103ClN20O16
|
||||||||||||||||||
| Molecular Weight |
1636.281
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(N)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CNc1ncc[nH]1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C80H103ClN20O16/c1-43(2)34-57(69(107)92-56(14-9-10-30-84-44(3)4)77(115)101-33-11-15-65(101)76(114)88-45(5)67(82)105)93-71(109)59(37-49-21-28-55(29-22-49)91-78(83)116)95-72(110)60(38-48-19-26-54(27-20-48)90-68(106)62-40-66(104)100-80(117)99-62)96-75(113)64(42-102)98-74(112)63(41-87-79-85-31-32-86-79)97-73(111)61(36-47-17-24-53(81)25-18-47)94-70(108)58(89-46(6)103)39-50-16-23-51-12-7-8-13-52(51)35-50/h7-8,12-13,16-29,31-32,35,43-45,56-65,84,102H,9-11,14-15,30,33-34,36-42H2,1-6H3,(H2,82,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,110)(H,96,113)(H,97,111)(H,98,112)(H3,83,91,116)(H2,85,86,87)(H2,99,100,104,117)/t45-,56+,57+,58-,59+,60+,61-,62+,63+,64+,65+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
UUMSEILSSVVPKF-DHFVESTOSA-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