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Trandolaprilat-Phenyl-D5

CAT: 1299-RM-T140208-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T140208-01Size:10 mg
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CAS Number
1356841-27-4
Synonyms
(2S,3aR,7aS) -1- (((S) -1-carboxy-3- (phenyl-d5) propyl) -L-alanyl) octahydro-1H-indole-2-carboxylic acid
Molecular Formula
C22H25D5N2O5
Molecular Weight
407.52
Target Alternative Name
Trandolaprilat
Product Name Synonym
(2S,3aR,7aS) -1- (((S) -1-carboxy-3- (phenyl-d5) propyl) -L-alanyl) octahydro-1H-indole-2-carboxylic acid

Chemical Information

Trandolaprilat-phenyl-d5
CAS Number1356841-27-4
PubChem CID45040565
IUPAC Name(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Molecular FormulaC22H30N2O5
Molecular Weight407.5
XLogP1.2
Topological Polar Surface Area107
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count29
Formal Charge0
Complexity604
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])CC[C@@H](C(=O)O)N[C@@H](C)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(=O)O)[2H])[2H]
InChI
InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16+,17-,18-,19-/m0/s1/i2D,3D,4D,7D,8D
InChIKey
AHYHTSYNOHNUSH-PPEBBQNBSA-N
Chemical Structure
2D Structure
2D structure of Trandolaprilat-phenyl-d5
CAS: 1356841-27-4
CID: 45040565
Formula: C22H30N2O5
MW: 407.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight407.5
XLogP31.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass407.24685579
Monoisotopic Mass407.24685579
Topological Polar Surface Area107 Ų
Heavy Atom Count29
Formal Charge0
Complexity604
Isotope Atom Count5
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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