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Trandolapril Benzyl Ester

CAT: 0024-sc-474776Size: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-474776Size:2.5 mg
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CAS Number
98677-37-3

Chemical Information

Trandolapril Benzyl Ester
CAS Number98677-37-3
PubChem CID13178880
IUPAC Namebenzyl (2R,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
Molecular FormulaC31H40N2O5
Molecular Weight520.7
XLogP6.1
Topological Polar Surface Area84.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Heavy Atom Count38
Formal Charge0
Complexity776
SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCCC[C@H]3C[C@@H]2C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C31H40N2O5/c1-3-37-30(35)26(19-18-23-12-6-4-7-13-23)32-22(2)29(34)33-27-17-11-10-16-25(27)20-28(33)31(36)38-21-24-14-8-5-9-15-24/h4-9,12-15,22,25-28,32H,3,10-11,16-21H2,1-2H3/t22-,25-,26-,27-,28+/m0/s1
InChIKey
UROPPNGEPNCIGO-CPFCZLQXSA-N
Chemical Structure
2D Structure
2D structure of Trandolapril Benzyl Ester
CAS: 98677-37-3
CID: 13178880
Formula: C31H40N2O5
MW: 520.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight520.7
XLogP36.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Exact Mass520.29372238
Monoisotopic Mass520.29372238
Topological Polar Surface Area84.9 Ų
Heavy Atom Count38
Formal Charge0
Complexity776
Isotope Atom Count0
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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