chempirical

Aliskiren hemifumarate

C64H110N6O16CAS 173334-58-21219.61 g/mol

Open in Covalent MOL file
OOOONHONH2OHNH2OOOOHNOH2NHONH2OOHOHO
AlcoholAlkeneAmideCarboxylic acidEtherPrimary amine

Properties

Molecular formula
C64H110N6O16
Molar mass
1219.61 g/mol
Exact mass
1218.7978 Da
Melting point
108–115 °C
logP
6.30Crippen estimate
Polar surface area
366.9 Ų
H-bond donors / acceptors
10 / 16
Rotatable bonds
40
Stereocentres
S, S, S, S, S, S, S, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Hazards

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

Identifiers

CAS number
173334-58-2
SMILES
CC(C)[C@@H](CC1=CC(=C(C=C1)OC)OCCCOC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N.CC(C)[C@@H](CC1=CC(=C(C=C1)OC)OCCCOC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N.C(=C/C(=O)O)\C(=O)O
InChIKey
KLRSDBSKUSSCGU-KRQUFFFQSA-N
InChI
InChI=1S/2C30H53N3O6.C4H4O4/c2*1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;5-3(6)1-2-4(7)8/h2*10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*22-,23-,24-,25-;/m00./s1

Weigh it out

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

Names and synonyms

4 names
  • Benzeneoctanamide, δ-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-γ-hydroxy-4-methoxy-3-(3-methoxypropoxy)-α,ζ-bis(1-methylethyl)-, (αS,γS,δS,ζS)-, (2E)-2-butenedioate (2:1)
  • Benzeneoctanamide, δ-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-γ-hydroxy-4-methoxy-3-(3-methoxypropoxy)-α,ζ-bis(1-methylethyl)-, [αS-(αR*,γR*,δR*,ζR*)]-, (E)-2-butenedioate (2:1) (salt)
  • Benzeneoctanamide, δ-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-γ-hydroxy-4-methoxy-3-(3-methoxypropoxy)-α,ζ-bis(1-methylethyl)-, (αS,γS,δS,ζS)-, (2E)-2-butenedioate (2:1) (salt)
  • Aliskiren fumarate

Work with Aliskiren hemifumarate

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.

Fumaric acid110-17-8Free acid Maleic acid110-16-7Free acid, stereo not defined Poly(maleic acid)26099-09-2Free acid, stereo not defined Aliskiren173334-57-1Free base Iron(II) fumarate141-01-5Salt Enalapril maleate76095-16-4Salt, diastereomer Timolol maleate26921-17-5Salt, diastereomer Chlorpheniramine maleate113-92-8Salt, stereo not defined Pyrilamine maleate59-33-6Salt, stereo not defined Sodium fumarate5873-57-4Salt Clemastine fumarate14976-57-9Salt Calcium fumarate19855-56-2Salt

Similar compounds

2-(3-Methoxypropoxy)-4-((R)-2-(bromomethyl)-3-methylbutyl)-1-methoxybenzene172900-69-542 % similar 4-[(2R)-2-(Chloromethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene324763-39-541 % similar 4-((3-Butoxy-4-methoxyphenyl)methyl)-2-imidazolidinone29925-17-532 % similar 3-Methoxy-O-methyl-L-tyrosine32161-30-130 % similar (S)-2-Amino-3-(3,4-dimethoxy-phenyl)-propionic acid55-59-430 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook