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Quinaprilat-d5

CAT: 0572-TRC-Q670012-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-Q670012-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1279034-23-9
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Smiles
[2H]c1c([2H])c([2H])c(CC[C@H](N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)C(=O)O)c([2H])c1[2H]
Molecular Formula
C23 D5 H21 N2 O5
Molecular Weight
415.494
InChI
InChI=1S/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/t15-,19-,20-/m0/s1/i2D,3D,4D,7D,8D
Additionnal Information
IUPAC name: (3S)-2-[(2S)-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Shipping Conditions
Room Temperature

Chemical Information

Quinaprilat-d5
CAS Number1279034-23-9
PubChem CID45040315
IUPAC Name(3S)-2-[(2S)-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Molecular FormulaC23H26N2O5
Molecular Weight415.5
XLogP0.5
Topological Polar Surface Area107
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count30
Formal Charge0
Complexity619
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])CC[C@@H](C(=O)O)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O)[2H])[2H]
InChI
InChI=1S/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/t15-,19-,20-/m0/s1/i2D,3D,4D,7D,8D
InChIKey
FLSLEGPOVLMJMN-KKQRNKNXSA-N
Chemical Structure
2D Structure
2D structure of Quinaprilat-d5
CAS: 1279034-23-9
CID: 45040315
Formula: C23H26N2O5
MW: 415.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight415.5
XLogP30.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass415.21555566
Monoisotopic Mass415.21555566
Topological Polar Surface Area107 Ų
Heavy Atom Count30
Formal Charge0
Complexity619
Isotope Atom Count5
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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