General Information of the Compound
| Compound ID |
CP0535772
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-(hydroxymethyl)-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 |
C41H62N10O12S2
|
||||||||||||||||||
| Molecular Weight |
951.139
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)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/C41H62N10O12S2/c1-5-22(4)34-40(62)48-28(19-52)38(60)46-27(17-31(42)54)36(58)49-29(20-65-64-14-12-33(56)45-26(37(59)50-34)16-23-8-10-24(53)11-9-23)41(63)51-13-6-7-30(51)39(61)47-25(15-21(2)3)35(57)44-18-32(43)55/h8-11,21-22,25-30,34,52-53H,5-7,12-20H2,1-4H3,(H2,42,54)(H2,43,55)(H,44,57)(H,45,56)(H,46,60)(H,47,61)(H,48,62)(H,49,58)(H,50,59)/t22-,25-,26-,27-,28-,29-,30-,34-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HACRUNZMGRVXPY-MPYLLPLASA-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