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Temocapril Hydrochloride

CAT: 0572-TRC-T017301-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T017301-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
110221-44-8
Hazard Statement
Suspected of damaging fertility or the unborn child.
Purity
>95% (HPLC)
Smiles
Cl.CCOC(=O)[C@H](CCc1ccccc1)N[C@H]2CS[C@@H](CN(CC(=O)O)C2=O)c3cccs3
Molecular Formula
C23 H28 N2 O5 S2 . Cl H
Molecular Weight
513.07
InChI
InChI=1S/C23H28N2O5S2.ClH/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27;/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27);1H/t17-,18-,20-;/m0./s1
Additionnal Information
IUPAC name: 2-[(2S,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid;hydrochloride
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Temocapril Hydrochloride

Temocapril hydrochloride is a dipeptide.

CAS Number110221-44-8
PubChem CID443873
IUPAC Name2-[(2S,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid;hydrochloride
Molecular FormulaC23H29ClN2O5S2
Molecular Weight513.1
Topological Polar Surface Area149
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count33
Formal Charge0
Complexity644
SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CS[C@@H](CN(C2=O)CC(=O)O)C3=CC=CS3.Cl
InChI
InChI=1S/C23H28N2O5S2.ClH/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27;/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27);1H/t17-,18-,20-;/m0./s1
InChIKey
XDDQNOKKZKHBIX-ASBZXGSUSA-N
Chemical Structure
2D Structure
2D structure of Temocapril Hydrochloride
CAS: 110221-44-8
CID: 443873
Formula: C23H29ClN2O5S2
MW: 513.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight513.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass512.1206421
Monoisotopic Mass512.1206421
Topological Polar Surface Area149 Ų
Heavy Atom Count33
Formal Charge0
Complexity644
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

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FT28025-01Temocapril hydrochloride
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HY-B0384R-01Temocapril (hydrochloride) (Standard)
MBS6083277-01Temocapril Hydrochloride ((2S,6R) -6-[[ (1S) -1- (Ethoxycarbonyl) -3-phenylpropyl]amino]tetrahydro-5-oxo-2- (2-thienyl) -1,4-thiazepine-4 (5H) -acetic Acid Hydrochloride, CS-622, Acecol)
MBS386915-01Temocapril
HY-100713S-01Temocapril-d5
HY-100713RTemocapril (Standard)
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M17812-01Temocapril HCl
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