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Vildagliptin Related Compound D

CAT: 1299-RM-V163204-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-V163204-01Size:10 mg
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CAS Number
565453-39-6
Synonyms
(S) -1- (2- (((1r,3R,5R,7S) -3-hydroxyadamantan-1-yl) amino) acetyl) pyrrolidine-2-carboxamide
Molecular Formula
C17H27N3O3
Molecular Weight
321.41
Target Alternative Name
Vildagliptin
Product Name Synonym
(S) -1- (2- (((1r,3R,5R,7S) -3-hydroxyadamantan-1-yl) amino) acetyl) pyrrolidine-2-carboxamide

Chemical Information

N-(3-Hydroxytricyclo[3.3.1.13,7]dec-1-yl)glycyl-L-prolinamide
CAS Number565453-39-6
PubChem CID68253625
IUPAC Name(2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxamide
Molecular FormulaC17H27N3O3
Molecular Weight321.4
XLogP0
Topological Polar Surface Area95.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity521
SMILES
C1C[C@H](N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C(=O)N
InChI
InChI=1S/C17H27N3O3/c18-15(22)13-2-1-3-20(13)14(21)9-19-16-5-11-4-12(6-16)8-17(23,7-11)10-16/h11-13,19,23H,1-10H2,(H2,18,22)/t11?,12?,13-,16?,17?/m0/s1
InChIKey
IUJJPEBUSBVYIP-FBXIQOIYSA-N
Chemical Structure
2D Structure
2D structure of N-(3-Hydroxytricyclo[3.3.1.13,7]dec-1-yl)glycyl-L-prolinamide
CAS: 565453-39-6
CID: 68253625
Formula: C17H27N3O3
MW: 321.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight321.4
XLogP30
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass321.20524173
Monoisotopic Mass321.20524173
Topological Polar Surface Area95.7 Ų
Heavy Atom Count23
Formal Charge0
Complexity521
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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