| CAS Number | 2032788-37-5 |
| Catalog Number | AG00I3TP(AGN-PC-0WR23H) |
| Chemical Name | Dbco-peg4-desthiobiotin |
| IUPAC Name | N-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide |
| InChI | InChI=1S/C39H53N5O8/c1-30-34(43-39(48)42-30)12-3-2-4-14-36(45)41-20-22-50-24-26-52-28-27-51-25-23-49-21-18-37(46)40-19-17-38(47)44-29-33-11-6-5-9-31(33)15-16-32-10-7-8-13-35(32)44/h5-11,13,30,34H,2-4,12,14,17-29H2,1H3,(H,40,46)(H,41,45)(H2,42,43,48)/t30-,34+/m0/s1 |
| InChI Key | RLLRLVMWDMAIJT-BFGHFXMOSA-N |
| MDL Number | MFCD28334544 |
| Molecular Formula | C39H53N5O8 |
| Molecular Weight | 719.8668 |
| SMILES | C(CCNC(CCOCCOCCOCCOCCNC(CCCCC[C@H]1NC(=O)N[C@H]1C)=O)=O)(=O)N2C=3C(C#CC=4C(C2)=CC=CC4)=CC=CC3 |
| Synonyms | DBCO-PEG4-Desthiobiotin,
2032788-37-5,
BP-22451,
|
| Complexity | 1170 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 719.389g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 52 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 719.88g/mol |
| Monoisotopic Mass | 719.389g/mol |
| Rotatable Bond Count | 24 |
| Topological Polar Surface Area | 157A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number