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Emd 52297

CAT: 0931-T25369-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T25369-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
129049-51-0
Target
RAAS, Others
Related Pathways
Endocrinology/Hormones, Others
Bioactivity
Emd 52297 is an inhibitor of renin.
Smiles
C(CC1=CN=CN1)(NC(C(CC2=CC=CC=C2)NC(OC(C)(C)C)=O)=O)C(NC(CC3CCCCC3)C(CC(NC(C(NCN4N=CN=N4)=O)C(CC)C)=O)O)=O
Molecular Formula
C39H59N11O7
Molecular Weight
793.96
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Emd 52297
CAS Number129049-51-0
PubChem CID3083115
IUPAC Nametert-butyl N-[1-[[1-[[1-cyclohexyl-3-hydroxy-5-[[3-methyl-1-oxo-1-(tetrazol-2-ylmethylamino)pentan-2-yl]amino]-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Molecular FormulaC39H59N11O7
Molecular Weight794.0
XLogP4.6
Topological Polar Surface Area247
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count22
Heavy Atom Count57
Formal Charge0
Complexity1290
SMILES
CCC(C)C(C(=O)NCN1N=CN=N1)NC(=O)CC(C(CC2CCCCC2)NC(=O)C(CC3=CN=CN3)NC(=O)C(CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C39H59N11O7/c1-6-25(2)34(37(55)42-24-50-44-23-43-49-50)48-33(52)20-32(51)29(17-26-13-9-7-10-14-26)45-36(54)31(19-28-21-40-22-41-28)46-35(53)30(18-27-15-11-8-12-16-27)47-38(56)57-39(3,4)5/h8,11-12,15-16,21-23,25-26,29-32,34,51H,6-7,9-10,13-14,17-20,24H2,1-5H3,(H,40,41)(H,42,55)(H,45,54)(H,46,53)(H,47,56)(H,48,52)
InChIKey
LXFRBEWNYDBACO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Emd 52297
CAS: 129049-51-0
CID: 3083115
Formula: C39H59N11O7
MW: 794.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight794.0
XLogP34.6
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count22
Exact Mass793.45989326
Monoisotopic Mass793.45989326
Topological Polar Surface Area247 Ų
Heavy Atom Count57
Formal Charge0
Complexity1290
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
HY-129714EMD 52297

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