General Information of the Compound
| Compound ID |
CP0428908
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-4-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]propanamido]-4-[({[(1S,2R)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(4-phenylphenyl)ethyl]carbamoyl}-2-(4-phenylphenyl)ethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}methyl)carbamoyl]butanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C70H84N14O18
|
||||||||||||||||||
| Molecular Weight |
1409.522
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C70H84N14O18/c1-38(76-63(95)49(71)32-48-34-73-37-75-48)62(94)77-50(27-28-57(89)90)64(96)74-35-56(88)83-59(39(2)86)69(101)81-53(30-41-13-7-4-8-14-41)67(99)84-60(40(3)87)70(102)82-55(36-85)68(100)80-54(33-58(91)92)66(98)79-52(31-43-21-25-47(26-22-43)45-17-11-6-12-18-45)65(97)78-51(61(72)93)29-42-19-23-46(24-20-42)44-15-9-5-10-16-44/h4-26,34,37-40,49-55,59-60,85-87H,27-33,35-36,71H2,1-3H3,(H2,72,93)(H,73,75)(H,74,96)(H,76,95)(H,77,94)(H,78,97)(H,79,98)(H,80,100)(H,81,101)(H,82,102)(H,83,88)(H,84,99)(H,89,90)(H,91,92)/t38-,39+,40+,49-,50-,51-,52-,53-,54-,55-,59-,60-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JRCXPRLTBMADIH-DNHGAHQASA-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