General Information of the Compound
| Compound ID |
CP0401516
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C70H110N22O12
|
||||||||||||||||||
| Molecular Weight |
1451.792
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C70H110N22O12/c1-5-43(4)58(66(103)89-51(25-16-34-81-70(77)78)67(104)92-35-17-26-55(92)65(102)86-48(59(72)96)22-12-13-31-71)91-62(99)50(24-15-33-80-69(75)76)87-61(98)49(23-14-32-79-68(73)74)88-63(100)53(36-42(2)3)90-64(101)54(38-44-18-8-6-9-19-44)85-57(95)41-83-56(94)40-84-60(97)52(37-45-27-29-47(93)30-28-45)82-39-46-20-10-7-11-21-46/h6-11,18-21,27-30,42-43,48-55,58,82,93H,5,12-17,22-26,31-41,71H2,1-4H3,(H2,72,96)(H,83,94)(H,84,97)(H,85,95)(H,86,102)(H,87,98)(H,88,100)(H,89,103)(H,90,101)(H,91,99)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t43-,48-,49-,50-,51-,52-,53-,54-,55-,58-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KBFNUKJAFUQQIV-RSZDUZASSA-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
Protein ID: PT01791, Delta-type opioid receptor
Protein ID: PT01460, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor