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Argatroban 50mg

CAT: 0628-A11774-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A11774-50Size:50 mg
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CAS Number
74863-84-6

Chemical Information

Argatroban

(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-1-oxopentyl]-4-methyl-2-piperidinecarboxylic acid is a peptide.

CAS Number74863-84-6
PubChem CID92722
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
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@H](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-/m1/s1
InChIKey
KXNPVXPOPUZYGB-IOVMHBDKSA-N
Chemical Structure
2D Structure
2D structure of Argatroban
CAS: 74863-84-6
CID: 92722
Formula: C23H36N6O5S
MW: 508.6
Interactive 3D Structure
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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 Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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