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Aliskiren Hemifumarate

CAT: 0127-OR1027363-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1027363-01Size:100 mg
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CAS Number
173334-58-2
Synonyms
(2S,4S,5S,7S) -5-amino-N- (3-amino-2,2-dimethyl-3-oxopropyl) -4-hydroxy-7-[[4-methoxy-3- (3-methoxypropoxy) phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide; (E) -but-2-enedioic acid
Purity
98%
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

Chemical Information

Aliskiren Hemifumarate

Aliskiren fumarate is the hemifumarate salt of aliskiren. It has a role as an antihypertensive agent. It contains an aliskiren.

CAS Number173334-58-2
PubChem CID6918427
IUPAC Namebis((2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid
Molecular FormulaC64H110N6O16
Molecular Weight1219.6
Topological Polar Surface Area367
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count18
Rotatable Bond Count40
Heavy Atom Count86
Formal Charge0
Complexity836
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
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
InChIKey
KLRSDBSKUSSCGU-KRQUFFFQSA-N
Chemical Structure
2D Structure
2D structure of Aliskiren Hemifumarate
CAS: 173334-58-2
CID: 6918427
Formula: C64H110N6O16
MW: 1219.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1219.6
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count18
Rotatable Bond Count40
Exact Mass1218.79783144
Monoisotopic Mass1218.79783144
Topological Polar Surface Area367 Ų
Heavy Atom Count86
Formal Charge0
Complexity836
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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