| CAS Number | 2170695-14-2 |
| Catalog Number | AG01ENX5(AGN-PC-3H464C) |
| Chemical Name | Dtrim24 |
| IUPAC Name | (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide |
| InChI | InChI=1S/C55H68N8O13S2/c1-8-20-75-40-12-10-13-41(28-40)76-47-30-45-44(61(6)54(69)62(45)7)29-43(47)60-78(70,71)42-14-9-11-38(26-42)51(66)56-19-21-72-22-23-73-24-25-74-33-48(65)59-50(55(3,4)5)53(68)63-32-39(64)27-46(63)52(67)57-31-36-15-17-37(18-16-36)49-35(2)58-34-77-49/h9-18,26,28-30,34,39,46,50,60,64H,8,19-25,27,31-33H2,1-7H3,(H,56,66)(H,57,67)(H,59,65)/t39-,46+,50-/m1/s1 |
| InChI Key | QUQTXFIMYFMULC-OGOZKGDESA-N |
| MDL Number | MFCD31692370 |
| Molecular Formula | C55H68N8O13S2 |
| Molecular Weight | 1113.3042 |
| SMILES | C(C)(C)(C)[C@H](NC(COCCOCCOCCNC(=O)C1=CC(=CC=C1)S(NC1=CC2=C(N(C(N2C)=O)C)C=C1OC1=CC(=CC=C1)OCCC)(=O)=O)=O)C(=O)N1[C@@H](C[C@H](C1)O)C(=O)NCC1=CC=C(C=C1)C1=C(N=CS1)C |
| Synonyms | dTRIM24,
2170695-14-2,
HY-111519,
CS-0042317,
|
| Complexity | 2080 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 1112.435g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 78 |
| Hydrogen Bond Acceptor Count | 16 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 1113.312g/mol |
| Monoisotopic Mass | 1112.435g/mol |
| Rotatable Bond Count | 27 |
| Topological Polar Surface Area | 293A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number