| CAS Number | 863971-12-4 |
| Catalog Number | AG01EOR6(AGN-PC-0V4UC8) |
| Chemical Name | L-Phenylalanine,N-methyl-L-valyl-L-valyl-(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoyl-(aR,bR,2S)-b-methoxy-a-methyl-2-pyrrolidinepropanoyl-,methyl ester |
| IUPAC Name | methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate |
| InChI | InChI=1S/C40H67N5O8/c1-13-26(6)35(44(9)39(49)34(25(4)5)43-38(48)33(41-8)24(2)3)31(51-10)23-32(46)45-21-17-20-30(45)36(52-11)27(7)37(47)42-29(40(50)53-12)22-28-18-15-14-16-19-28/h14-16,18-19,24-27,29-31,33-36,41H,13,17,20-23H2,1-12H3,(H,42,47)(H,43,48) |
| InChI Key | WRVLBJXFSHALRZ-UHFFFAOYSA-N |
| MDL Number | MFCD30535529 |
| Molecular Formula | C40H67N5O8 |
| Molecular Weight | 745.9887 |
| SMILES | [C@H]([C@H](C(N[C@@H](CC1=CC=CC=C1)C(OC)=O)=O)C)(OC)[C@]2(N(C(C[C@H]([C@@H](N(C([C@@H](NC([C@H](C(C)C)NC)=O)C(C)C)=O)C)[C@H](CC)C)OC)=O)CCC2)[H] |
| Synonyms | MMAF-OMe,
863971-12-4,
AK685470,
|
| Complexity | 1180 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 745.499g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 53 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 746.003g/mol |
| Monoisotopic Mass | 745.499g/mol |
| Rotatable Bond Count | 22 |
| Topological Polar Surface Area | 156A^2 |
| Undefined Atom Stereocenter Count | 9 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number