General Information of the Compound
| Compound ID |
CP0406559
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-2-{2-[(2S)-2-{[4-(carbamimidamidomethyl)phenyl]formamido}-3-phenylpropanamido]acetamido}-4-methylpentanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C43H57N13O6
|
||||||||||||||||||
| Molecular Weight |
852.014
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CN=C(N)N)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C43H57N13O6/c1-25(2)19-34(41(62)54-32(13-8-18-49-42(45)46)40(61)55-33(37(44)58)21-29-23-50-31-12-7-6-11-30(29)31)53-36(57)24-51-39(60)35(20-26-9-4-3-5-10-26)56-38(59)28-16-14-27(15-17-28)22-52-43(47)48/h3-7,9-12,14-17,23,25,32-35,50H,8,13,18-22,24H2,1-2H3,(H2,44,58)(H,51,60)(H,53,57)(H,54,62)(H,55,61)(H,56,59)(H4,45,46,49)(H4,47,48,52)/t32-,33-,34-,35-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
AURJIRRTYJTKMF-BBACVFHCSA-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