AG00I41W

211914-51-1 | 3-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoic acid

AG00I41W

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CAS Number	211914-51-1
Catalog Number	AG00I41W(AGN-PC-0QXRWC)
Chemical Name	3-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoic acid
IUPAC Name	3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
InChI	InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
InChI Key	YBSJFWOBGCMAKL-UHFFFAOYSA-N
MDL Number	MFCD09837830
Molecular Formula	C25H25N7O3
Molecular Weight	471.5111
SMILES	C(N)(=N)C1=CC=C(C=C1)NCC1=NC2=C(N1C)C=CC(=C2)C(=O)N(C2=NC=CC=C2)CCC(=O)O
UNII	I0VM4M70GC
Synonyms	BIBR 1048, dabigatran, dabigatran etexilate, dabigatran etexilate mesylate, Etexilate Mesylate, Dabigatran, Etexilate, Dabigatran, Mesylate, Dabigatran Etexilate, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-beta-alanine, Pradaxa, Dabigatran, 211914-51-1, BIBR 953, BIBR953, BIBR-953, CHEBI:70752, BIBR 953 (Dabigatran, Pradaxa), UNII-I0VM4M70GC, I0VM4M70GC, CHEMBL48361, 3-[[2-[[(4-CARBAMIMIDOYLPHENYL)AMINO]METHYL]-1-METHYL-BENZOIMIDAZOLE-5-CARBONYL]-PYRIDIN-2-YL-AMINO]PROPANOIC ACID, N-[(2-{[(4-Carbamimidoylphenyl)amino]methyl}-1-Methyl-1h-Benzimidazol-5-Yl)carbonyl]-N-Pyridin-2-Yl-Beta-Alanine, 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid, Q-102529, C25H25N7O3, beta-Alanine, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-, BETA-ALANINE, N-[[2-[[[4-(AMINOIMINOMETHYL)PHENYL]AMINO]METHYL]-1-METHYL-1H-BENZIMIDAZOL-5-YL]CARBONYL]-N-2-PYRIDINYL-, Dabigatran (USAN/INN), BIBR 953(Dabigatran), BIBR-953(Dabigatran), Epitope ID:186729, Dabigatran (BIBR 953), Dabigatran (BIBR-953), SCHEMBL3573, BIBR 953ZW, BIBR-953ZW, BIBR 953 ZW, BIBR-953-ZW, Dabigatran [USAN:INN:BAN], AC1L50A3, GTPL6380, BIBR 953,Dabigatran, Pradaxa, HSDB 8062, AOB5262, DTXSID50175419, YBSJFWOBGCMAKL-UHFFFAOYSA-N, azole-5-carboxamido)propanoic acid, BCP06664, ZINC1910616, AN-464, BDBM50112086, BIBR 953 - Dabigatran - Pradaxa, MFCD09837830, s2196, STL450902, AKOS005266720, AM81238, API0007108, CS-1399, PB38204, RL02609, SB20292, NCGC00346575-01, NCGC00346575-06, (non-labelled)Dabigatran-d4 Hydrochloride, 4CA-0275, AC-25299, AJ-32230, AK109368, AS-11488, BC224370, HY-10163, SC-28451, AB0010162, AB1008444, BIBR 953 (Dabigatran etexilate, Pradaxa), FT-0648482, C21556, D09707, Q-4387, AB01274802-01, AB01274802_02, A815190, I06-2388, 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imid, 1-Methyl-2-[(4-amidinophenyl)aminomethyl]benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-hydroxycarbonylethyl)amide, 1-Methyl-2-[N-(4-amidinophenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-hydroxycarbonylethyl)-amide, 1-Methyl-2-[N-(4-amidinophenyl)aminomethyl]benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-hydroxycarbonylethyl)amide, 3-(((2-(((4-Carbamimidoylphenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)(pyridin-2-yl)amino)propanoic acid, 3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}-pyridin-2-yl-amino)-propionic acid, 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoic acid, 3-[[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-benzimidazolyl]-oxomethyl]-(2-pyridinyl)amino]propanoic acid, 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-benzimidazole-5-carbonyl]-(2-pyridyl)amino]propanoic acid, 3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methyl-benzimidazol-5-yl]carbonyl-pyridin-2-yl-amino]propanoic acid, 3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid, b-Alanine,N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl 3-{[(2-{[(4-{n-[(hexyloxy)carbonyl] carbamimidoyl}phenyl)amino]methyl}-1- methyl-1h-benzimidaz, N-((2-((p-Amidinoanilino)methyl)-1-methyl-5-benzimidazolyl)carbonyl)-N-2-pyridyl-beta-alanine, N-[(2-{[(4-Carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-|A-alanine, Pradaxa, Dabigatran-d3, Pradaxa (TN), Dabigatran D4 HCl, Dabigatran, BIBR-953, D0M7JT, CID216210, ACN-045540, CS-O-03403, A4077, A10138, C554682, ?-?Alanine, N-?[[2-?[[[4-?(aminoiminomethyl)?phenyl]?amino]?methyl]?-?1-?methyl-?1H-?benzimidazol-?5-?yl]?carbonyl]?-?N-?2-?pyridinyl-, 1246817-44-6, 211915-06-9, 4CC, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-beta-alanine,

Complexity	757
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	471.202g/mol
Formal Charge	0
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	471.521g/mol
Monoisotopic Mass	471.202g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	150A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number