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Dabigatran Ethyl Ester

CAT: 0024-sc-500659Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-500659Size:5 mg
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CAS Number
429658-95-7

Chemical Information

Dabigatran Ethyl Ester

inhibits ribosyldihydronicotinamide dehydrogenase; structure in first source

CAS Number429658-95-7
PubChem CID446804
IUPAC Nameethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
Molecular FormulaC27H29N7O3
Molecular Weight499.6
XLogP2.4
Topological Polar Surface Area139
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count37
Formal Charge0
Complexity788
SMILES
CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C(=N)N)C
InChI
InChI=1S/C27H29N7O3/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29)
InChIKey
BGLLICFSSKPUMR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dabigatran Ethyl Ester
CAS: 429658-95-7
CID: 446804
Formula: C27H29N7O3
MW: 499.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.6
XLogP32.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass499.23318781
Monoisotopic Mass499.23318781
Topological Polar Surface Area139 Ų
Heavy Atom Count37
Formal Charge0
Complexity788
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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Alternative Products

CatalogName
T15046-01Dabigatran ethyl ester
OR1035847-01Dabigatran (ethyl ester)
MBS3613619-01Dabigatran ethyl ester hydrochloride
MBS6023431-01Dabigatran-d3 Ethyl Ester
A15058-25Dabigatran ethyl ester 25mg
A15058-5Dabigatran ethyl ester 5mg
445702-01Dabigatran Carboxamide Ethyl Ester
A15058-10Dabigatran ethyl ester 10mg
HY-77521-01Dabigatran (ethyl ester hydrochloride)

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