General Information of the Compound
| Compound ID |
CP0498439
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[2-[[2-[acetyl(butyl)amino]acetyl]amino]acetyl]amino]-6-amino-N-[(2R)-1-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-(1H-indol-3-ylmethyl)amino]-2-oxoethyl]-[3-(diaminomethylideneamino)propyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C44H65N13O8
|
||||||||||||||||||
| Molecular Weight |
904.087
|
||||||||||||||||||
| Canonical SMILES |
CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCNC(N)=N)CC(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12)C(C)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C44H65N13O8/c1-3-4-20-55(30(2)58)27-39(61)52-25-38(60)53-35(17-10-11-18-45)42(64)54-36(22-31-13-6-5-7-14-31)43(65)56(21-12-19-49-44(47)48)29-41(63)57(28-40(62)51-24-37(46)59)26-32-23-50-34-16-9-8-15-33(32)34/h5-9,13-16,23,35-36,50H,3-4,10-12,17-22,24-29,45H2,1-2H3,(H2,46,59)(H,51,62)(H,52,61)(H,53,60)(H,54,64)(H4,47,48,49)/t35-,36+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YFRQSEJYHOCRNR-MPQUPPDSSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5