21R-Argatroban

C₂₃H₃₆N₆O₅SCAS 121785-71-5508.64 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
logP: 0.70Crippen estimate
Polar surface area: 180.2 Å²
H-bond donors / acceptors: 5 / 6
Rotatable bonds: 9
Stereocentres: R, R, S, Rin SMILES atom order

Identifiers

CAS number

121785-71-5

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=C2NC[C@@H](C3)C

InChIKey

KXNPVXPOPUZYGB-XYVMCAHJSA-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

1 names

Argatroban anhydrous, (21R)-

Work with 21R-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

Similar compounds

Tos-arg-oh1159-15-543 % similar Ethyl (2R,4R)-1-[(2S)-5-[[imino(nitroamino)methyl]amino]-2-[[(3-methyl-8-quinolinyl)sulfonyl]amino]-1-oxopentyl]-4-methyl-2-piperidinecarboxylate74874-09-235 % similar Grgdnp114681-65-135 % similar Enalaprilat76420-72-934 % similar Lisinopril76547-98-334 % similar Lisinopril dihydrate83915-83-733 % similar Fmoc-D-arg-oh130752-32-833 % similar N-[(1S)-1-Carboxy-3-phenylpropyl]-L-alanyl-L-proline hydrate (1:2)84680-54-633 % similar

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

Same formula

Argatroban74863-84-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook