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(2S,4S) -Argatroban

CAT: 0013-GTR19274233-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19274233-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
(2S,4S) -Argatroban ((2S,4S) -MD-805) (Compound 1c) is an inhibitor of human thrombin with a Ki of 280 μM.
CAS Number
189264-03-7
Smiles
S (N[C@H] (C (=O) N1[C@H] (C (O) =O) C[C@@H] (C) CC1) CCCNC (=N) N) (=O) (=O) C2=C3C (=CC=C2) CC (C) CN3
Molecular Formula
C23H36N6O5S
Molecular Weight
508.64
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,4S)-Argatroban
CAS Number189264-03-7
PubChem CID44361409
IUPAC Name(2S,4S)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
Molecular FormulaC23H36N6O5S
Molecular Weight508.6
XLogP1.3
Topological Polar Surface Area189
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity887
SMILES
C[C@H]1CCN([C@@H](C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C
InChI
InChI=1S/C23H36N6O5S/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)/t14-,15?,17?,18-/m0/s1
InChIKey
KXNPVXPOPUZYGB-OBHHBEAMSA-N
Chemical Structure
2D Structure
2D structure of (2S,4S)-Argatroban
CAS: 189264-03-7
CID: 44361409
Formula: C23H36N6O5S
MW: 508.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight508.6
XLogP31.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass508.24678944
Monoisotopic Mass508.24678944
Topological Polar Surface Area189 Ų
Heavy Atom Count35
Formal Charge0
Complexity887
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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HY-B0375B(2S,4S) -Argatroban
MBS6080055-01(2S,4S)-Argatroban
AR-A02441-01(2S,4S) -Argatroban (Mixture of Diastereomers)
TRC-A189265-10MG(2R, 4S)-1-(2S)-Argatroban
AR-A02458-01Argatroban- (D,2S,4S) -Isomer (Mixture of Diastereomers)
PHA26402-01(2S,4R) -Argatroban
018403N-Nitro-1,2,3,4-tetradehydro (2S,4S) -Argatroban Benzyl Ester
AR-A02449-01Argatroban (L,2R,4S) -Isomer (Mixture of Diastereomers)
CS-O-61423N-Nitroso Argatroban (L,2R,4S) Isomer
MBS6057945-01Argatroban ((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, Argipidine, MQPA)

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