General Information of the Compound
| Compound ID |
CP0521096
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-[(4-carbamimidoylphenyl)methyl]hexanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C56H89N15O8
|
||||||||||||||||||
| Molecular Weight |
1100.425
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(cc1)C(N)=N
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C56H89N15O8/c1-31(2)25-43(65-35(9)72)51(75)70-46(28-38-30-63-40-16-11-10-15-39(38)40)54(78)69-45(27-33(5)6)53(77)68-44(26-32(3)4)52(76)66-42(18-14-24-62-56(60)61)50(74)71-47(34(7)8)55(79)67-41(17-12-13-23-57)49(73)64-29-36-19-21-37(22-20-36)48(58)59/h10-11,15-16,19-22,30-34,41-47,63H,12-14,17-18,23-29,57H2,1-9H3,(H3,58,59)(H,64,73)(H,65,72)(H,66,76)(H,67,79)(H,68,77)(H,69,78)(H,70,75)(H,71,74)(H4,60,61,62)/t41-,42-,43-,44-,45-,46-,47-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LKIHTCVFROKIHC-DRODSASKSA-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