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74863-84-6 molecular structure
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(2R,4R)-1-[(2S)-5-carbamimidamido-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl]-4-methylpiperidine-2-carboxylic acid

ChemBase ID: 160799
Molecular Formular: C23H36N6O5S
Molecular Mass: 508.63414
Monoisotopic Mass: 508.24678928
SMILES and InChIs

SMILES:
N([C@@H](CCCNC(=N)N)C(=O)N1[C@H](C[C@@H](CC1)C)C(=O)O)S(=O)(=O)c1cccc2c1NCC(C2)C
Canonical SMILES:
NC(=N)NCCC[C@@H](C(=O)N1CC[C@H](C[C@@H]1C(=O)O)C)NS(=O)(=O)c1cccc2c1NCC(C2)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

Cite this record

CBID:160799 http://www.chembase.cn/molecule-160799.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,4R)-1-[(2S)-5-carbamimidamido-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl]-4-methylpiperidine-2-carboxylic acid
IUPAC Traditional name
(2R,4R)-1-[(2S)-5-carbamimidamido-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl]-4-methylpiperidine-2-carboxylic acid
Synonyms
(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
DK 7419
GN 1600
MCI 9038
MD 805
MQPA
Novastan
OM 805
Slonnon
Argatroban
Argatroban anhydrous
CAS Number
74863-84-6
PubChem SID
162254934
PubChem CID
92722

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 92722 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.137462  H Acceptors
H Donor LogD (pH = 5.5) -0.9171228 
LogD (pH = 7.4) -0.9158829  Log P -0.91570914 
Molar Refractivity 143.829 cm3 Polarizability 51.34015 Å3
Polar Surface Area 177.71 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White to Off-White Crystalline Solid expand Show data source
Melting Point
179-185°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Target
Others expand Show data source
Purity
95+% expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A769000 external link
Synthetic thrombin inhibitor. Antithrombotic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Abiko, Y., et al.: Thromb. Res., 24, 285 (1981)
  • • Kikumoto, R., et al.: Biochemistry, 23, 85 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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