| CAS Number | 1408238-37-8 |
| Catalog Number | AG009WOQ(AGN-PC-0WP0YA) |
| Chemical Name | 3-(2-(((4-(((Hexyloxy)Carbonyl)Carbamoyl)Phenyl)Amino)Methyl)-1-Methyl-N-(Pyridin-2-Yl)-1H-Benzo[D]Imidazole-5-Carboxamido)Propanoic Acid |
| IUPAC Name | 3-[[2-[[4-(hexoxycarbonylcarbamoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid |
| InChI | InChI=1S/C32H36N6O6/c1-3-4-5-8-19-44-32(43)36-30(41)22-10-13-24(14-11-22)34-21-28-35-25-20-23(12-15-26(25)37(28)2)31(42)38(18-16-29(39)40)27-9-6-7-17-33-27/h6-7,9-15,17,20,34H,3-5,8,16,18-19,21H2,1-2H3,(H,39,40)(H,36,41,43) |
| InChI Key | GYSMJNALQPNLBO-UHFFFAOYSA-N |
| MDL Number | MFCD01765118 |
| Molecular Formula | C32H36N6O6 |
| Molecular Weight | 600.6648 |
| SMILES | C(CCCCC)OC(=O)NC(=O)C1=CC=C(C=C1)NCC1=NC2=C(N1C)C=CC(=C2)C(=O)N(C2=NC=CC=C2)CCC(=O)O |
| Synonyms | 1408238-37-8,
SCHEMBL13741255,
GYSMJNALQPNLBO-UHFFFAOYSA-N,
STL450909,
CS-W004361,
3-(2-(((4-(((hexyloxy)carbonyl)carbamoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoic acid,
3-{[(2-{[(4-{[({hexyloxy} carbonyl)amino]carbonyl}phenyl)-amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl](pyridin-2-yl)amino}propanoic acid,
3-{[(2-{[(4-{[({hexyloxy}carbonyl)amino]carbonyl}phenyl)-amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl](pyridin-2-yl)amino}propanoic acid,
N-[(2-{[(4-{[(hexyloxy)carbonyl]carbamoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alanine,
Dabigatran Impurity 6,
|
| Complexity | 960 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 600.27g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 44 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 600.676g/mol |
| Monoisotopic Mass | 600.27g/mol |
| Rotatable Bond Count | 15 |
| Topological Polar Surface Area | 156A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number