General Information of the Compound
| Compound ID |
CP0513590
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-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 |
C37H61N11O11S2
|
||||||||||||||||||
| Molecular Weight |
900.095
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)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/C37H61N11O11S2/c1-6-19(4)30-36(58)43-21(9-10-26(38)49)33(55)44-23(15-27(39)50)34(56)46-24(17-61-60-13-11-29(52)42-20(5)31(53)47-30)37(59)48-12-7-8-25(48)35(57)45-22(14-18(2)3)32(54)41-16-28(40)51/h18-25,30H,6-17H2,1-5H3,(H2,38,49)(H2,39,50)(H2,40,51)(H,41,54)(H,42,52)(H,43,58)(H,44,55)(H,45,57)(H,46,56)(H,47,53)/t19-,20-,21-,22-,23-,24-,25-,30-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MZMPZXWVHXDDHD-XZZRFHDESA-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