| CAS Number | 178249-42-8 |
| Catalog Number | AG0025V0(AGN-PC-0O51MC) |
| Chemical Name | L-Phenylalanylglycylglycyl-L-phenylalanyl-L-threonylglycyl-L-alanine |
| IUPAC Name | (2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoic acid |
| InChI | InChI=1S/C31H41N7O9/c1-18(31(46)47)36-25(41)17-35-30(45)27(19(2)39)38-29(44)23(14-21-11-7-4-8-12-21)37-26(42)16-33-24(40)15-34-28(43)22(32)13-20-9-5-3-6-10-20/h3-12,18-19,22-23,27,39H,13-17,32H2,1-2H3,(H,33,40)(H,34,43)(H,35,45)(H,36,41)(H,37,42)(H,38,44)(H,46,47)/t18-,19+,22-,23-,27-/m0/s1 |
| InChI Key | KVTLKXLQUDUFSD-FLSSTNBBSA-N |
| MDL Number | MFCD02684529 |
| Molecular Formula | C31H41N7O9 |
| Molecular Weight | 655.6987 |
| SMILES | C[C@H]([C@@H](C(=O)NCC(=O)N[C@H](C(=O)O)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)N)O |
| Synonyms | Nociceptin (1-7),
178249-42-8,
L-Alanine, L-phenylalanylglycylglycyl-L-phenylalanyl-L-threonylglycyl-,
Orphanin(1-7),
CTK0E3496,
DTXSID30778144,
ZINC98052511,
AKOS024456501,
L-Phenylalanylglycylglycyl-L-phenylalanyl-L-threonylglycyl-L-alanine,
B5087,
|
| Complexity | 1090 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 655.297g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 47 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 9 |
| Isotope Atom Count | 0 |
| Molecular Weight | 655.709g/mol |
| Monoisotopic Mass | 655.297g/mol |
| Rotatable Bond Count | 18 |
| Topological Polar Surface Area | 258A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -3.3 |
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Certificate of Analysis
Lot Number