Argatroban

C₂₃H₃₆N₆O₅SCAS 74863-84-6508.64 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Guanidine Secondary amine Sulfonamide

Properties

Molecular formula: C₂₃H₃₆N₆O₅S
Molar mass: 508.64 g/mol
Exact mass: 508.2468 Da
Melting point: 188–191 °C
logP: 0.91Crippen estimate
Polar surface area: 177.7 Å²
H-bond donors / acceptors: 6 / 6
Rotatable bonds: 9
Stereocentres: S, R, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed25% of notifiers
H312 Harmful in contact with skin25% of notifiers
H319 Causes serious eye irritation25% of notifiers
H332 Harmful if inhaled25% of notifiers
H412 Harmful to aquatic life with long lasting effects75% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, P501

Identifiers

CAS number

74863-84-6

SMILES

CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1

InChIKey

KXNPVXPOPUZYGB-IOVMHBDKSA-N

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

15 names · show all

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-, (2R,4R)-
2-Piperidinecarboxylic acid, 1-[5-[(aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl]amino]pentyl]-4-methyl-, [2R-[1(2S*),2α,4β]]-[partial]-
(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
MD 805
MCI 9038
Argipidine
Novastan
OM 805
GN 1600
Slonnon
DK 7419
MQPA
Acova
Argipidin
Argatra

Work with Argatroban

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

21R-Argatroban121785-71-5

Similar compounds

N-Nitro tetradehydroargatroban74874-10-546 % similar Ethyl (2R,4R)-1-[(2S)-5-[[imino(nitroamino)methyl]amino]-2-[[(3-methyl-8-quinolinyl)sulfonyl]amino]-1-oxopentyl]-4-methyl-2-piperidinecarboxylate74874-09-241 % similar Benzoyl-L-arginine154-92-736 % similar α-Tosyl-L-arginine methyl ester901-47-335 % similar α-N-Tosyl-L-arginine methyl ester hydrochloride1784-03-834 % similar Benzyloxycarbonyl-L-arginine1234-35-133 % similar N-Benzyloxycarbonyl-D-arginine6382-93-033 % similar Lisinopril76547-98-333 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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