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Trandolaprilat Monohydrate

CAT: 0572-TRC-T713520-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T713520-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
951393-55-8
Synonyms
(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-Carboxy-3-phenylpropyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylic Acid Monohydrate; Trandolaprilate Monohydrate; RU-44404; RU 44403
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
O.C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(=O)O
Molecular Formula
C22 H30 N2 O5 . H2 O
Molecular Weight
420.5
InChI
InChI=1S/C22H30N2O5.H2O/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);1H2/t14-,16+,17-,18-,19-;/m0./s1
Additionnal Information
IUPAC name: (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenyl-propyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Trandolaprilat Monohydrate
CAS Number951393-55-8
PubChem CID45040562
IUPAC Name(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrate
Molecular FormulaC22H32N2O6
Molecular Weight420.5
Topological Polar Surface Area108
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count30
Formal Charge0
Complexity604
SMILES
C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O.O
InChI
InChI=1S/C22H30N2O5.H2O/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);1H2/t14-,16+,17-,18-,19-;/m0./s1
InChIKey
RCVUTQVXMHPLKS-CNTNIUBLSA-N
Chemical Structure
2D Structure
2D structure of Trandolaprilat Monohydrate
CAS: 951393-55-8
CID: 45040562
Formula: C22H32N2O6
MW: 420.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass420.22603674
Monoisotopic Mass420.22603674
Topological Polar Surface Area108 Ų
Heavy Atom Count30
Formal Charge0
Complexity604
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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