General Information of the Compound
| Compound ID |
CP0382213
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(hexadecanoylamino)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C65H106N16O10
|
||||||||||||||||||
| Molecular Weight |
1271.665
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C65H106N16O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-35-54(83)80-65(4,5)62(91)79-51(41-45-30-22-19-23-31-45)59(88)77-49(39-43(2)3)57(86)78-50(40-44-28-20-18-21-29-44)58(87)75-47(33-26-37-73-64(70)71)61(90)81-38-27-34-52(81)60(89)74-46(32-25-36-72-63(68)69)56(85)76-48(55(67)84)42-53(66)82/h18-23,28-31,43,46-52H,6-17,24-27,32-42H2,1-5H3,(H2,66,82)(H2,67,84)(H,74,89)(H,75,87)(H,76,85)(H,77,88)(H,78,86)(H,79,91)(H,80,83)(H4,68,69,72)(H4,70,71,73)/t46-,47-,48-,49-,50-,51-,52-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
BQBLRVAWYXTIRR-IURAFAQNSA-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: PT02993, Neuromedin-U receptor 1
Protein ID: PT04426, Neuromedin-U receptor 2