General Information of the Compound
| Compound ID |
CP0499319
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C77H112N18O18S
|
||||||||||||||||||
| Molecular Weight |
1609.918
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COCCOCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C77H112N18O18S/c1-7-27-93-28-13-17-53(93)43-84-69(101)55-35-50(37-61(110-5)67(55)111-6)16-15-34-114-62-40-65(99)95(75(62)107)29-11-9-10-20-63(97)82-26-31-112-32-33-113-44-64(98)88-57(38-51-41-80-45-85-51)71(103)87-48(4)68(100)92-66(47(3)8-2)73(105)90-58(36-49-21-23-54(96)24-22-49)74(106)94-30-14-19-60(94)72(104)89-56(18-12-25-83-77(78)79)70(102)91-59(76(108)109)39-52-42-81-46-86-52/h7,21-24,35,37,41-42,45-48,53,56-60,62,66,96H,1,8-20,25-34,36,38-40,43-44H2,2-6H3,(H,80,85)(H,81,86)(H,82,97)(H,84,101)(H,87,103)(H,88,98)(H,89,104)(H,90,105)(H,91,102)(H,92,100)(H,108,109)(H4,78,79,83)/t47-,48-,53-,56-,57-,58-,59-,60-,62?,66-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HZFJQBUUXZYDBD-LGIDIJRNSA-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