| CAS Number | 1449566-36-2 |
| Catalog Number | AG01ENKS(AGN-PC-3H4I3M) |
| Chemical Name | RS 09 |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid |
| InChI | InChI=1S/C31H49N9O9/c1-16(2)11-20(27(44)38-22(14-41)31(48)49)36-25(42)18(4)35-26(43)21(12-19-13-33-15-34-19)37-28(45)23-7-5-9-39(23)30(47)24-8-6-10-40(24)29(46)17(3)32/h13,15-18,20-24,41H,5-12,14,32H2,1-4H3,(H,33,34)(H,35,43)(H,36,42)(H,37,45)(H,38,44)(H,48,49)/t17-,18-,20-,21-,22-,23-,24-/m0/s1 |
| InChI Key | SHYNPSTXGFDOBD-HRALPVODSA-N |
| MDL Number | MFCD30182368 |
| Molecular Formula | C31H49N9O9 |
| Molecular Weight | 691.7757 |
| SMILES | OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1N(CCC1)C(=O)[C@H]1N(CCC1)C(=O)[C@@H](N)C)CC1=CNC=N1)C)CC(C)C)CO |
| Synonyms | RS 09,
1449566-36-2,
AKOS027470314,
ZINC583646011,
SHYNPSTXGFDOBD-HRALPVODSA-N,
|
| Complexity | 1230 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 7 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 691.365g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 49 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 8 |
| Isotope Atom Count | 0 |
| Molecular Weight | 691.787g/mol |
| Monoisotopic Mass | 691.365g/mol |
| Rotatable Bond Count | 16 |
| Topological Polar Surface Area | 269A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -3.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number