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Dabigatran Etexilate Impurity S

CAT: 1299-RM-D020719-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D020719-01Size:10 mg
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CAS Number
1408238-37-8
Synonyms
BIBR1155; 3- (2- (((4- (((hexyloxy) carbonyl) carbamoyl) phenyl) amino) methyl) -1-methyl-N- (pyridin-2-yl) -1H-benzo[d]imidazole-5-carboxamido) propanoic acid
Molecular Formula
C32H36N6O6
Molecular Weight
600.66
Target Alternative Name
Dabigatran
Product Name Synonym
BIBR1155; 3- (2- (((4- (((hexyloxy) carbonyl) carbamoyl) phenyl) amino) methyl) -1-methyl-N- (pyridin-2-yl) -1H-benzo[d]imidazole-5-carboxamido) propanoic acid

Chemical Information

Dabigatran impurity P
CAS Number1408238-37-8
PubChem CID70984799
IUPAC Name3-[[2-[[4-(hexoxycarbonylcarbamoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
Molecular FormulaC32H36N6O6
Molecular Weight600.7
XLogP4.5
Topological Polar Surface Area156
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count15
Heavy Atom Count44
Formal Charge0
Complexity960
SMILES
CCCCCCOC(=O)NC(=O)C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)O)C4=CC=CC=N4
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)
InChIKey
GYSMJNALQPNLBO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dabigatran impurity P
CAS: 1408238-37-8
CID: 70984799
Formula: C32H36N6O6
MW: 600.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight600.7
XLogP34.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count15
Exact Mass600.26963289
Monoisotopic Mass600.26963289
Topological Polar Surface Area156 Ų
Heavy Atom Count44
Formal Charge0
Complexity960
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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