| CAS Number | 2112738-09-5 |
| Catalog Number | AG019EE6 |
| Chemical Name | Mal-PEG4-Val-Cit-PAB-PNP |
| IUPAC Name | [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate |
| InChI | InChI=1S/C40H53N7O15/c1-27(2)36(45-33(48)15-18-57-20-22-59-24-25-60-23-21-58-19-17-46-34(49)13-14-35(46)50)38(52)44-32(4-3-16-42-39(41)53)37(51)43-29-7-5-28(6-8-29)26-61-40(54)62-31-11-9-30(10-12-31)47(55)56/h5-14,27,32,36H,3-4,15-26H2,1-2H3,(H,43,51)(H,44,52)(H,45,48)(H3,41,42,53)/t32-,36-/m0/s1 |
| InChI Key | ZEPYLTPLLQQBNX-IKYOIFQTSA-N |
| MDL Number | MFCD30828694 |
| Molecular Formula | C40H53N7O15 |
| Molecular Weight | 871.8867 |
| SMILES | CC(C)[C@@H](C(N[C@H](C(NC1=CC=C(COC(OC2=CC=C([N+]([O-])=O)C=C2)=O)C=C1)=O)CCCNC(N)=O)=O)NC(CCOCCOCCOCCOCCN3C(C=CC3=O)=O)=O |
| Synonyms | Mal-PEG4-Val-Cit-PAB-PNP,
2112738-09-5,
BP-23668,
|
| Complexity | 1480 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 871.36g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 62 |
| Hydrogen Bond Acceptor Count | 15 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 871.898g/mol |
| Monoisotopic Mass | 871.36g/mol |
| Rotatable Bond Count | 30 |
| Topological Polar Surface Area | 298A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number