General Information of the Compound
| Compound ID |
CP0567951
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[(5R,11S,14S,17R)-17-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(5R,8S,11S,14S,17S,20R)-11-[(2S)-butan-2-yl]-20-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-14-[(4-hydroxyphenyl)methyl]-8-methyl-17-(2-methylpropyl)-7,10,13,16,19-pentaoxo-3,22-dithia-6,9,12,15,18,28-hexazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-11-(2-amino-2-oxoethyl)-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-14-yl]acetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C90H133N25O25S4
|
||||||||||||||||||
| Molecular Weight |
2093.472
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCc2cccc(CSC[C@H](NC(=O)[C@H](C)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSCc3cccc(CSC[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)n3)n2)NC(=O)[C@@H](N)CCC(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C90H133N25O25S4/c1-8-45(4)73-89(139)100-48(7)77(127)113-66(43-144-39-53-17-12-16-51(102-53)37-142-41-64(111-78(128)55(92)24-26-68(93)118)86(136)106-58(30-44(2)3)81(131)107-59(83(133)114-73)31-49-20-22-54(117)23-21-49)90(140)115-29-13-19-67(115)88(138)110-62(35-116)84(134)99-46(5)75(125)98-47(6)76(126)105-57(18-9-10-28-91)80(130)112-65-42-143-38-52-15-11-14-50(101-52)36-141-40-63(85(135)104-56(74(96)124)25-27-69(94)119)103-71(121)34-97-79(129)60(32-70(95)120)108-82(132)61(33-72(122)123)109-87(65)137/h11-12,14-17,20-23,44-48,55-67,73,116-117H,8-10,13,18-19,24-43,91-92H2,1-7H3,(H2,93,118)(H2,94,119)(H2,95,120)(H2,96,124)(H,97,129)(H,98,125)(H,99,134)(H,100,139)(H,103,121)(H,104,135)(H,105,126)(H,106,136)(H,107,131)(H,108,132)(H,109,137)(H,110,138)(H,111,128)(H,112,130)(H,113,127)(H,114,133)(H,122,123)/t45-,46-,47-,48-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
UQYMNOHSWSJTHE-BQPYSTBTSA-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