General Information of the Compound
| Compound ID |
CP0161738
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-3-[[(2S,3S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C61H97N15O15
|
||||||||||||||||||
| Molecular Weight |
1280.537
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(=O)NC
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C61H97N15O15/c1-8-34(3)49(58(89)64-7)73-52(83)40(23-16-26-65-61(62)63)69-55(86)43(31-48(80)81)71-59(90)50(35(4)9-2)74-57(88)45-24-17-27-75(45)47(79)32-66-51(82)36(5)67-53(84)42(30-39-21-14-11-15-22-39)70-56(87)46-25-18-28-76(46)60(91)44(33-77)72-54(85)41(68-37(6)78)29-38-19-12-10-13-20-38/h10,12-13,19-20,34-36,39-46,49-50,77H,8-9,11,14-18,21-33H2,1-7H3,(H,64,89)(H,66,82)(H,67,84)(H,68,78)(H,69,86)(H,70,87)(H,71,90)(H,72,85)(H,73,83)(H,74,88)(H,80,81)(H4,62,63,65)/t34-,35-,36+,40-,41+,42-,43-,44-,45-,46+,49-,50-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SCMCOEBTJBQKBS-KAERUQQXSA-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