Ximelagatran

C24H35N5O5CAS 192939-46-1473.57 g/mol

Open in Covalent MOL file
OONHONONHNH2NOH
AmideAmidineEsterOximeSecondary amine

Properties

Molecular formula
C24H35N5O5
Molar mass
473.57 g/mol
Exact mass
473.2638 Da
logP
1.94Crippen estimate
Polar surface area
149.8 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
10
Stereocentres
R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
192939-46-1
SMILES
CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(O)=NCc1ccc(C(N)=NO)cc1)C1CCCCC1
InChIKey
ZXIBCJHYVWYIKI-PZJWPPBQSA-N
InChI
InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1

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Names and synonyms

3 names
  • Glycine, N-[(1R)-1-cyclohexyl-2-[(2S)-2-[[[[4-[(hydroxyamino)iminomethyl]phenyl]methyl]amino]carbonyl]-1-azetidinyl]-2-oxoethyl]-, ethyl ester
  • H 376/95
  • Exanta

Work with Ximelagatran

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

1-(2-Phenylacetyl)-L-prolylglycine ethy ester157115-85-038 % similar Enalapril75847-73-332 % similar VX 765273404-37-831 % similar Trandolapril87679-37-630 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook