| CAS Number | 2112738-13-1 |
| Catalog Number | AG019EEB |
| Chemical Name | Mal-amido-PEG2-Val-Cit-PAB-PNP |
| IUPAC Name | [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate |
| InChI | InChI=1S/C39H50N8O14/c1-25(2)35(45-32(49)16-20-58-22-23-59-21-18-41-31(48)15-19-46-33(50)13-14-34(46)51)37(53)44-30(4-3-17-42-38(40)54)36(52)43-27-7-5-26(6-8-27)24-60-39(55)61-29-11-9-28(10-12-29)47(56)57/h5-14,25,30,35H,3-4,15-24H2,1-2H3,(H,41,48)(H,43,52)(H,44,53)(H,45,49)(H3,40,42,54)/t30-,35-/m0/s1 |
| InChI Key | PAGAOQLHMRBQFV-QGRQJHSQSA-N |
| MDL Number | MFCD30828687 |
| Molecular Formula | C39H50N8O14 |
| Molecular Weight | 854.8595 |
| SMILES | O=C([C@@H](NC(CCOCCOCCNC(CCN1C(C=CC1=O)=O)=O)=O)C(C)C)N[C@@H](CCCNC(N)=O)C(NC2=CC=C(COC(OC3=CC=C([N+]([O-])=O)C=C3)=O)C=C2)=O |
| Synonyms | Mal-amido-PEG2-Val-Cit-PAB-PNP,
2112738-13-1,
BP-23675,
|
| Complexity | 1520 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 854.345g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 61 |
| Hydrogen Bond Acceptor Count | 14 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 854.871g/mol |
| Monoisotopic Mass | 854.345g/mol |
| Rotatable Bond Count | 27 |
| Topological Polar Surface Area | 309A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number