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Libenzapril

CAT: 0127-BUP03141-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03141-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
109214-55-3
Synonyms
Abutapril, CGS 16617
Purity
=98%
Smiles
C(C(O)=O)N1C=2C(CC[C@H](N[C@@H](CCCCN)C(O)=O)C1=O)=CC=CC2

Chemical Information

Libenzapril

Libenzapril is a dipeptide.

CAS Number109214-55-3
PubChem CID71320
IUPAC Name(2S)-6-amino-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acid
Molecular FormulaC18H25N3O5
Molecular Weight363.4
XLogP-3.9
Topological Polar Surface Area133
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count26
Formal Charge0
Complexity513
SMILES
C1CC2=CC=CC=C2N(C(=O)[C@H]1N[C@@H](CCCCN)C(=O)O)CC(=O)O
InChI
InChI=1S/C18H25N3O5/c19-10-4-3-6-14(18(25)26)20-13-9-8-12-5-1-2-7-15(12)21(17(13)24)11-16(22)23/h1-2,5,7,13-14,20H,3-4,6,8-11,19H2,(H,22,23)(H,25,26)/t13-,14-/m0/s1
InChIKey
AXTCRUUITQKBAV-KBPBESRZSA-N
Chemical Structure
2D Structure
2D structure of Libenzapril
CAS: 109214-55-3
CID: 71320
Formula: C18H25N3O5
MW: 363.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight363.4
XLogP3-3.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass363.17942091
Monoisotopic Mass363.17942091
Topological Polar Surface Area133 Ų
Heavy Atom Count26
Formal Charge0
Complexity513
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS5777529Libenzapril

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