General Information of the Compound
| Compound ID |
CP0387238
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-10-(3-amino-3-oxopropyl)-7-benzyl-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C48H68N10O11S2
|
||||||||||||||||||
| Molecular Weight |
1025.265
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C48H68N10O11S2/c1-5-28(4)41-47(68)53-32(17-18-38(49)60)43(64)54-35(23-29-10-7-6-8-11-29)44(65)56-36(26-71-70-21-19-40(62)52-34(45(66)57-41)24-30-13-15-31(59)16-14-30)48(69)58-20-9-12-37(58)46(67)55-33(22-27(2)3)42(63)51-25-39(50)61/h6-8,10-11,13-16,27-28,32-37,41,59H,5,9,12,17-26H2,1-4H3,(H2,49,60)(H2,50,61)(H,51,63)(H,52,62)(H,53,68)(H,54,64)(H,55,67)(H,56,65)(H,57,66)/t28-,32-,33-,34-,35-,36-,37-,41-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
AWIGMAKOGNKWFQ-ZRRBAXNSSA-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: PT01658, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor