General Information of the Compound
| Compound ID |
CP0489280
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C58H84N14O10S
|
||||||||||||||||||
| Molecular Weight |
1169.465
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C58H84N14O10S/c1-33(2)48(56(81)67-44(25-28-83-6)52(77)70-47(31-38-32-64-41-18-11-10-17-40(38)41)54(79)66-42(50(60)75)19-12-13-26-59)72-57(82)49(34(3)4)71-55(80)46(30-37-21-23-39(74)24-22-37)69-53(78)45(29-36-15-8-7-9-16-36)68-51(76)43(65-35(5)73)20-14-27-63-58(61)62/h7-11,15-18,21-24,32-34,42-49,64,74H,12-14,19-20,25-31,59H2,1-6H3,(H2,60,75)(H,65,73)(H,66,79)(H,67,81)(H,68,76)(H,69,78)(H,70,77)(H,71,80)(H,72,82)(H4,61,62,63)/t42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
FKPSPUPLFAWXTN-XJIZABAQSA-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