General Information of the Compound
| Compound ID |
CP0501076
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C61H98N22O12
|
||||||||||||||||||
| Molecular Weight |
1331.597
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)C1(Cc2ccccc2C1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C61H98N22O12/c1-34(2)28-45(81-57(95)61(30-37-12-4-5-13-38(37)31-61)82-48(86)33-74-47(85)32-75-51(89)40(63)29-36-19-21-39(84)22-20-36)54(92)79-43(16-9-25-72-59(67)68)53(91)78-42(15-8-24-71-58(65)66)52(90)76-35(3)50(88)80-44(17-10-26-73-60(69)70)56(94)83-27-11-18-46(83)55(93)77-41(49(64)87)14-6-7-23-62/h4-5,12-13,19-22,34-35,40-46,84H,6-11,14-18,23-33,62-63H2,1-3H3,(H2,64,87)(H,74,85)(H,75,89)(H,76,90)(H,77,93)(H,78,91)(H,79,92)(H,80,88)(H,81,95)(H,82,86)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t35-,40+,41+,42+,43+,44+,45+,46+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HIRORZRJMOACBO-ASBWPPIMSA-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