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N-Boc-Aliskiren

CAT: 0572-TRC-A536015-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A536015-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
173338-07-3
Synonyms
N-Boc-Aliskiren; N-[(1S,2S,4S)-4-[[(3-Amino-2,2-dimethyl-3-oxopropyl)amino]carbonyl]-2-hydroxy-1-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-5-methylhexyl]carbamic Acid 1,1-Dimethylethyl Ester; Carbamic acid, [(1S,2S,4S)-4-[[(3-amino-2,2-dimethyl
Hazard Statement
No Data Available
Smiles
COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)C(C)C)ccc1OC
Molecular Formula
C35 H61 N3 O8
Molecular Weight
651.874
InChI
InChI=1S/C35H61N3O8/c1-22(2)25(17-24-13-14-29(44-11)30(18-24)45-16-12-15-43-10)19-27(38-33(42)46-34(5,6)7)28(39)20-26(23(3)4)31(40)37-21-35(8,9)32(36)41/h13-14,18,22-23,25-28,39H,12,15-17,19-21H2,1-11H3,(H2,36,41)(H,37,40)(H,38,42)/t25-,26-,27-,28-/m0/s1
Additionnal Information
IUPAC name: tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
Shipping Conditions
Room Temperature

Chemical Information

N-Boc Aliskiren
CAS Number173338-07-3
PubChem CID53348234
IUPAC Nametert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
Molecular FormulaC35H61N3O8
Molecular Weight651.9
XLogP5.2
Topological Polar Surface Area158
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count22
Heavy Atom Count46
Formal Charge0
Complexity920
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)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H61N3O8/c1-22(2)25(17-24-13-14-29(44-11)30(18-24)45-16-12-15-43-10)19-27(38-33(42)46-34(5,6)7)28(39)20-26(23(3)4)31(40)37-21-35(8,9)32(36)41/h13-14,18,22-23,25-28,39H,12,15-17,19-21H2,1-11H3,(H2,36,41)(H,37,40)(H,38,42)/t25-,26-,27-,28-/m0/s1
InChIKey
OKPJBCVKXMMXTJ-LJWNLINESA-N
Chemical Structure
2D Structure
2D structure of N-Boc Aliskiren
CAS: 173338-07-3
CID: 53348234
Formula: C35H61N3O8
MW: 651.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight651.9
XLogP35.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count22
Exact Mass651.44586591
Monoisotopic Mass651.44586591
Topological Polar Surface Area158 Ų
Heavy Atom Count46
Formal Charge0
Complexity920
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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