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Relugolix Impurity 65

CAT: 1596-AR-R10601-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R10601-02Size:25 Units
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CAS Number
1589503-94-5
Synonyms
Ethyl (2,6-difluorobenzyl) (4- ((dimethylamino) methyl) -3- ((6-methoxypyridazin-3-yl) carbamoyl) -5- (4-nitrophenyl) thiophen-2-yl) carbamate
Molecular Formula
C29H28F2N6O6S
Molecular Weight
626.64
API Name
Relugolix

Chemical Information

Renin

A highly specific (Leu-Leu) endopeptidase that generates ANGIOTENSIN I from its precursor ANGIOTENSINOGEN, leading to a cascade of reactions which elevate BLOOD PRESSURE and increase sodium retention by the kidney in the RENIN-ANGIOTENSIN SYSTEM. The enzyme was formerly listed as EC 3.4.99.19.

CAS Number1589503-94-5
PubChem CID168266266
IUPAC Name2-[4-(4-aminophenyl)buta-1,3-dienyl]-6-methoxy-1,3-benzothiazol-5-ol;2-(bromomethyl)-6-methoxy-5-methyl-1,3-benzothiazole;2-[[ethoxy(methyl)phosphoryl]methyl]-6-methoxy-1,3-benzothiazol-5-ol;6-methoxy-2-[4-(4-nitrophenyl)buta-1,3-dienyl]-1,3-benzothiazol-5-ol;3-(4-nitrophenyl)prop-2-en-1-ol
Molecular FormulaC67H65BrN7O14PS4
Molecular Weight1431.4
Topological Polar Surface Area426
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count23
Rotatable Bond Count17
Heavy Atom Count94
Formal Charge0
Complexity1700
SMILES
CCOP(=O)(C)CC1=NC2=CC(=C(C=C2S1)OC)O.CC1=CC2=C(C=C1OC)SC(=N2)CBr.COC1=C(C=C2C(=C1)SC(=N2)C=CC=CC3=CC=C(C=C3)N)O.COC1=C(C=C2C(=C1)SC(=N2)C=CC=CC3=CC=C(C=C3)[N+](=O)[O-])O.C1=CC(=CC=C1C=CCO)[N+](=O)[O-]
InChI
InChI=1S/C18H14N2O4S.C18H16N2O2S.C12H16NO4PS.C10H10BrNOS.C9H9NO3/c1-24-16-11-17-14(10-15(16)21)19-18(25-17)5-3-2-4-12-6-8-13(9-7-12)20(22)23;1-22-16-11-17-14(10-15(16)21)20-18(23-17)5-3-2-4-12-6-8-13(19)9-7-12;1-4-17-18(3,15)7-12-13-8-5-9(14)10(16-2)6-11(8)19-12;1-6-3-7-9(4-8(6)13-2)14-10(5-11)12-7;11-7-1-2-8-3-5-9(6-4-8)10(12)13/h2-11,21H,1H3;2-11,21H,19H2,1H3;5-6,14H,4,7H2,1-3H3;3-4H,5H2,1-2H3;1-6,11H,7H2
InChIKey
XTJWLTYYOVZBPT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Renin
CAS: 1589503-94-5
CID: 168266266
Formula: C67H65BrN7O14PS4
MW: 1431.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1431.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count23
Rotatable Bond Count17
Exact Mass1429.23933
Monoisotopic Mass1429.23933
Topological Polar Surface Area426 Ų
Heavy Atom Count94
Formal Charge0
Complexity1700
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count5
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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