General Information of the Compound
| Compound ID |
CP0470172
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-acetamido-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-methylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C79H133N25O19
|
||||||||||||||||||
| Molecular Weight |
1737.089
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)C(C)(C)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C79H133N25O19/c1-43(106)60(70(119)95-49(26-18-34-90-76(86)87)62(111)94-51(28-29-58(81)108)64(113)92-48(25-17-33-89-75(84)85)63(112)96-52(61(83)110)38-45-20-11-9-12-21-45)100-74(123)79(7,8)101-67(116)50(24-15-16-32-80)93-66(115)55(41-59(82)109)99-72(121)77(3,4)102-68(117)54(39-46-22-13-10-14-23-46)97-65(114)53(40-47-30-35-88-36-31-47)98-73(122)78(5,6)103-69(118)57-27-19-37-104(57)71(120)56(42-105)91-44(2)107/h30-31,35-36,43,45-46,48-57,60,105-106H,9-29,32-34,37-42,80H2,1-8H3,(H2,81,108)(H2,82,109)(H2,83,110)(H,91,107)(H,92,113)(H,93,115)(H,94,111)(H,95,119)(H,96,112)(H,97,114)(H,98,122)(H,99,121)(H,100,123)(H,101,116)(H,102,117)(H,103,118)(H4,84,85,89)(H4,86,87,90)/t43-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57-,60+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WOZNEQWJLKGCEU-YRWLSVCBSA-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