General Information of the Compound
| Compound ID |
CP0579111
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(5R,8S,11S,14S,17S,20R)-14-benzyl-8-(hydroxymethyl)-11,17-bis(2-methylpropyl)-7,10,13,16,19-pentaoxo-20-[[(2S)-pyrrolidine-2-carbonyl]amino]-3,22-dithia-6,9,12,15,18,28-hexazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carbonyl]amino]-3-hydroxypropanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C45H65N9O11S2
|
||||||||||||||||||
| Molecular Weight |
972.201
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CSCc2cccc(CSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC1=O)C(=O)N[C@@H](CO)C(O)=O)n2)NC(=O)[C@@H]1CCCN1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C45H65N9O11S2/c1-25(2)16-31-39(58)50-33(18-27-10-6-5-7-11-27)41(60)48-32(17-26(3)4)40(59)51-34(19-55)42(61)54-37(44(63)52-35(20-56)45(64)65)24-67-22-29-13-8-12-28(47-29)21-66-23-36(43(62)49-31)53-38(57)30-14-9-15-46-30/h5-8,10-13,25-26,30-37,46,55-56H,9,14-24H2,1-4H3,(H,48,60)(H,49,62)(H,50,58)(H,51,59)(H,52,63)(H,53,57)(H,54,61)(H,64,65)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LHDULLZLPKIFOF-MDKUUQCZSA-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 | |||||||||||||||||||
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