1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 3-[[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate

2.1.2 InChI

InChI=1S/C27H28N6O4/c1-3-37-26(35)13-15-33(24-6-4-5-14-30-24)27(36)20-9-12-22(29-2)23(16-20)32-25(34)18-31-21-10-7-19(17-28)8-11-21/h4-12,14,16,29,31H,3,13,15,18H2,1-2H3,(H,32,34)

2.1.3 InChI Key

YSRISVJGBBRNHY-UHFFFAOYSA-N

2.2 Other Identifiers

2.2.1 UNII

5DTT3ZVD3H

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 948551-71-1

2. Ethyl 3-(3-(2-((4-cyanophenyl)amino)acetamido)-4-(methylamino)-n-(pyridin-2-yl)benzamido)propanoate

3. Ethyl 3-[[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate

4. Ethyl3-(3-(2-((4-cyanophenyl)amino)acetamido)-4-(methylamino)-n-(pyridin-2-yl)benzamido)propanoate

5. 5dtt3zvd3h

6. Schembl17039628

7. Cs-0165931

8. Beta-alanine, N-(4-cyanophenyl)glycyl-3-amino-4-(methylamino)benzoyl-n-2-pyridinyl-, Ethyl Ester

9. Ethyl 3-(3-(2-((4-cyanophenyl)amino)acetamido)-4-(methylamino)-n-(pyridin-2-yl)benzamido)propanoate? (dabigatran Impurity Pound(c)

10. N-(4-cyanophenyl)glycyl-3-amino-4-(methylamino)benzoyl-n-2-pyridinyl-beta-alanine Ethyl Ester

2.4 Create Date

2009-05-28

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₈N₆O₄
Molecular Weight	500.5 g/mol
XLogP3	3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	12
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	136
Heavy Atom Count	37
Formal Charge	0
Complexity	806
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 948551-71-1

CAS 948551-71-1

CHEMISTRY

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