AG001GCF

141396-28-3 | 2-Piperidinecarboxylic acid, 1-[(2S)-5-[(aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl]amino]pentyl]-4-methyl-, hydrate (1:1), (2R,4R)-

AG001GCF

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CAS Number	141396-28-3
Catalog Number	AG001GCF(AGN-PC-0PQQCK)
Chemical Name	2-Piperidinecarboxylic acid, 1-[(2S)-5-[(aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl]amino]pentyl]-4-methyl-, hydrate (1:1), (2R,4R)-
IUPAC Name	(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;hydrate
InChI	InChI=1S/C23H36N6O5S.H2O/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19;/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26);1H2/t14-,15?,17+,18-;/m1./s1
InChI Key	AIEZTKLTLCMZIA-CZSXTPSTSA-N
MDL Number	MFCD00895735
Molecular Formula	C23H38N6O6S
Molecular Weight	526.6494
SMILES	O=C([C@@H]1N(C([C@@H](NS(=O)(C2=CC=CC3=C2NCC(C)C3)=O)CCCNC(N)=N)=O)CC[C@@H](C)C1)O.[H]O[H]
Synonyms	4-methyl-1-(N(2)-(3-methyl-1,2,3,4-tetrahydro-8-quinolinesulfonyl)-L-arginyl)-2-piperidinecarboxylic acid, Acova, argatroban, MCI 9038, MCI-9038, MD 805, MD-805, MD805, MMTQAP, MPQA, Novastan, Argatroban monohydrate, argatroban, 141396-28-3, Argatroban hydrate, Argatroban (monohydrate), Argipidine, GN1600, Acova, Argatroban [USAN], C23H36N6O5S.H2O, MD-805, DK-7419, Slonnon, Argatroban (USAN), Argatroban Injection, MQPA, Argatroban In Sodium Chloride, (2R,4R)-4-Methyl-1-(N(sup 2)-((1,2,3,4-tetrahydro-3-methyl-8-quinolyl)sulfonyl)-L-arginyl)pipecolic acid, monohydrate, 2-Piperidinecarboxylic acid, 1-(5-((aminoiminomethyl)amino)-1-oxo-2-(((1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl)amino)pentyl)-4-methyl-, monohydrate, 2-Piperidinecarboxylic acid, 1-(5-((aminoiminomethyl)amino)-1-oxo-2-(((1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl)amino)pentyl)methyl-, monohydrate, (2R-((2S*),2-alpha,4-beta))-, Argatra, Exembol, Argatroban [USAN:INN:BAN:JAN], Novastan (TN), AK198584, AC1L3OP7, Argatroban hydrate (JP17), SCHEMBL3447908, HY-B0375A, KS-00000FNV, MDI-805, AIEZTKLTLCMZIA-CZSXTPSTSA-N, BCP09304, 3449AH, AN-453, MFCD00895735, OM-805, AKOS026673901, CS-4257, AT-21034, SC-66357, LS-114622, FT-0770947, D00181, 748A846, Q-101034, (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid hydrate, (2R,4R)-1-[(2S)-5-carbamimidamido-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;hydrate, (2R,4R)-1-[(2S)-5-guanidino-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methyl-piperidine-2-carboxylic acid hydrate, (2R,4R)-4-methyl-1-(((3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonyl)-L-arginyl)piperidine-2-carboxylic acid hydrate, 2-Piperidinecarboxylic acid, 1-[(2S)-5-[(aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl]amino]pentyl]-4-methyl-, hydrate (1:1), (2R,4R)-, Novastan, Argatroban (hydrate), Argipidine monohydrate, UNII-IY90U61Z3S, MCI-9038, IY90U61Z3S, CID92721, C23-H36-N6-O5-S.H2-O, 2177H, Argatroban Monohydrate, 99% - 25MG 25mg, (2R,4R)-1-[(2S)-5-[(Aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl]amino]pentyl]-4-methyl-2-piperidinecarboxylic Acid, 74863-84-6,

Complexity	887
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	526.257g/mol
Formal Charge	0
Heavy Atom Count	36
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	6
Isotope Atom Count	0
Molecular Weight	526.653g/mol
Monoisotopic Mass	526.257g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	190A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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