General Information of the Compound
| Compound ID |
CP0383512
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-4-[[(2S)-1-[[(3S,6S,8aS)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C62H84N12O14
|
||||||||||||||||||
| Molecular Weight |
1221.424
|
||||||||||||||||||
| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)N[C@H]1CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C62H84N12O14/c1-33(2)49(70-56(82)45(32-48(76)77)69-60(86)51(36(6)75)72-57(83)46-23-16-28-73(46)62(88)50(34(3)4)71-54(80)41(63)29-37-17-10-7-11-18-37)59(85)66-42-26-24-40-25-27-47(74(40)61(42)87)58(84)68-44(31-39-21-14-9-15-22-39)55(81)65-35(5)53(79)67-43(52(64)78)30-38-19-12-8-13-20-38/h7-15,17-22,33-36,40-47,49-51,75H,16,23-32,63H2,1-6H3,(H2,64,78)(H,65,81)(H,66,85)(H,67,79)(H,68,84)(H,69,86)(H,70,82)(H,71,80)(H,72,83)(H,76,77)/t35-,36+,40-,41-,42-,43-,44-,45-,46-,47-,49-,50-,51-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JYTMMISVIDJSCE-ABZXIMRPSA-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