General Information of the Compound
| Compound ID |
CP0432159
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]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 |
C49H86N14O9
|
||||||||||||||||||
| Molecular Weight |
1015.316
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)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/C49H86N14O9/c1-26(2)22-36(57-31(10)65)46(70)63-40(30(9)64)48(72)61-38(24-28(5)6)45(69)60-37(23-27(3)4)44(68)58-35(15-13-21-55-49(53)54)43(67)62-39(29(7)8)47(71)59-34(14-11-12-20-50)42(66)56-25-32-16-18-33(19-17-32)41(51)52/h16-19,26-30,34-40,64H,11-15,20-25,50H2,1-10H3,(H3,51,52)(H,56,66)(H,57,65)(H,58,68)(H,59,71)(H,60,69)(H,61,72)(H,62,67)(H,63,70)(H4,53,54,55)/t30-,34+,35+,36+,37+,38+,39+,40+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
BTRWVJAMZBJSOQ-JYGHTJCZSA-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
Protein ID: PT01387, Furin
Protein ID: PT04551, Proprotein convertase subtilisin/kexin type 6