General Information of the Compound
| Compound ID |
CP0950542
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1R)-1-(Bis(2-[bis(carboxymethyl)amino]ethyl)amino)propane-3-carboxylic acid-L-carboxyl-glycyl-4-aminobenzoyl-L-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C69H98N18O22S
|
||||||||||||||||||
| Molecular Weight |
1563.714
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(NC(=O)CNC(=O)CC[C@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1)C(C)C)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C69H98N18O22S/c1-37(2)25-48(66(105)80-46(61(71)100)19-24-110-6)82-67(106)50(27-43-29-72-36-76-43)79-55(91)31-75-68(107)60(38(3)4)84-62(101)39(5)77-65(104)49(26-41-28-73-45-10-8-7-9-44(41)45)83-64(103)47(15-17-52(70)88)81-63(102)40-11-13-42(14-12-40)78-54(90)30-74-53(89)18-16-51(69(108)109)87(22-20-85(32-56(92)93)33-57(94)95)23-21-86(34-58(96)97)35-59(98)99/h7-14,28-29,36-39,46-51,60,73H,15-27,30-35H2,1-6H3,(H2,70,88)(H2,71,100)(H,72,76)(H,74,89)(H,75,107)(H,77,104)(H,78,90)(H,79,91)(H,80,105)(H,81,102)(H,82,106)(H,83,103)(H,84,101)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,108,109)/t39-,46-,47-,48-,49-,50-,51+,60-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZOWUDCVLHDHRFW-KTAIHVPLSA-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