TL;DR: 2-{N2-[N6-(4-AZIDO-2,3,5,6-TETRAFLUOROBENZOYL)-6- AMINOCAPROYL]-N6-(6-BIOTINAMIDOCAPROYL)-L -LYSINYLAMIDO}]ETHYL METHANETHIOSULFONATE (CAS 1356841-34-3) is a chemical compound with molecular formula C38H56F4N10O8S3 and molecular weight 952.3381 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-azido-2,3,5,6-tetrafluoro-N-[6-[[1-(2-methylsulfonylsulfanylethylamino)-1-oxo-6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexan-2-yl]amino]-6-oxohexyl]benzamide
Also Known As: 2-{N2-[N6-(4-AZIDO-2,3,5,6-TETRAFLUOROBENZOYL)-6- AMINOCAPROYL]-N6-(6-BIOTINAMIDOCAPROYL)-L -LYSINYLAMIDO}]ETHYL METHANETHIOSULFONATE, 2-{N2-[N6-(4-Azido-2,3,5,6-tetrafluorobenzoyl)-6- aminocaproyl]-N6-(6-biotinamidocaproyl)-L -lysinylamido}ethyl Methanethiosulfonate, 2-{N2-[N6-(4-Azido-2,3,5,6-tetrafluorobenzoyl)-6-aminocaproyl]-N6-(6-biotinamidocaproyl)-L-lysinylamido}ethyl Methanethiosulfonate, 4-azido-2,3,5,6-tetrafluoro-N-[6-[[1-(2-methylsulfonylsulfanylethylamino)-1-oxo-6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexan-2-yl]amino]-6-oxohexyl]benzamide
| Molecular Formula | C38H56F4N10O8S3 |
| Molecular Weight | 952.3381 g/mol |
| XLogP | 3.3 |
| Topological Polar Surface Area (TPSA) | 294.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 30 |
| Exact Mass | 952.3381 Da |
| Heavy Atoms | 63 |
| Complexity | 1670.0 |
| SMILES | CS(=O)(=O)SCCNC(=O)C(CCCCNC(=O)CCCCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)NC(=O)CCCCCNC(=O)C3=C(C(=C(C(=C3F)F)N=[N+]=[N-])F)F |
| InChIKey | RCZMWBSDKDJPHL-UHFFFAOYSA-N |
The XLogP value of 3.3 indicates that 2-{N2-[N6-(4-AZIDO-2,3,5,6-TETRAFLUOROBENZOYL)-6- AMINOCAPROYL]-N6-(6-BIOTINAMIDOCAPROYL)-L -LYSINYLAMIDO}]ETHYL METHANETHIOSULFONATE is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 294.0 Ų indicates high polarity, suggesting 2-{N2-[N6-(4-AZIDO-2,3,5,6-TETRAFLUOROBENZOYL)-6- AMINOCAPROYL]-N6-(6-BIOTINAMIDOCAPROYL)-L -LYSINYLAMIDO}]ETHYL METHANETHIOSULFONATE may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-{N2-[N6-(4-AZIDO-2,3,5,6-TETRAFLUOROBENZOYL)-6- AMINOCAPROYL]-N6-(6-BIOTINAMIDOCAPROYL)-L -LYSINYLAMIDO}]ETHYL METHANETHIOSULFONATE has 7 hydrogen bond donor(s) and 16 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of 2-{N2-[N6-(4-AZIDO-2,3,5,6-TETRAFLUOROBENZOYL)-6- AMINOCAPROYL]-N6-(6-BIOTINAMIDOCAPROYL)-L -LYSINYLAMIDO}]ETHYL METHANETHIOSULFONATE is 1356841-34-3.
The molecular formula of 2-{N2-[N6-(4-AZIDO-2,3,5,6-TETRAFLUOROBENZOYL)-6- AMINOCAPROYL]-N6-(6-BIOTINAMIDOCAPROYL)-L -LYSINYLAMIDO}]ETHYL METHANETHIOSULFONATE is C38H56F4N10O8S3.
The molecular weight of 2-{N2-[N6-(4-AZIDO-2,3,5,6-TETRAFLUOROBENZOYL)-6- AMINOCAPROYL]-N6-(6-BIOTINAMIDOCAPROYL)-L -LYSINYLAMIDO}]ETHYL METHANETHIOSULFONATE is 952.3381 g/mol.
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