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U 80215

CAT: 0931-T71172-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T71172-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
123300-09-4
Target
Others, RAAS
Related Pathways
Others, Endocrinology/Hormones
Bioactivity
U 80215 is an enzyme-competitive inhibitor.
Smiles
S(NC(CC1=CN=CN1)C(NC(C(CC(C(NC(C(NCC2=CC=CC=N2)=O)C(CC)C)=O)C(C)C)O)CC(C)C)=O)(=O)(=O)C=3C4=C(C(N(C)C)=CC=C4)C=CC3
Molecular Formula
C42H60N8O6S
Molecular Weight
805.04
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

U 80215

structure given in first source

CAS Number123300-09-4
PubChem CID129942
IUPAC Name5-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide
Molecular FormulaC42H60N8O6S
Molecular Weight805.0
XLogP5.4
Topological Polar Surface Area207
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count21
Heavy Atom Count57
Formal Charge0
Complexity1380
SMILES
CCC(C)C(C(=O)NCC1=CC=CC=N1)NC(=O)C(CC(C(CC(C)C)NC(=O)C(CC2=CN=CN2)NS(=O)(=O)C3=CC=CC4=C3C=CC=C4N(C)C)O)C(C)C
InChI
InChI=1S/C42H60N8O6S/c1-9-28(6)39(42(54)45-24-29-14-10-11-19-44-29)48-40(52)33(27(4)5)22-37(51)34(20-26(2)3)47-41(53)35(21-30-23-43-25-46-30)49-57(55,56)38-18-13-15-31-32(38)16-12-17-36(31)50(7)8/h10-19,23,25-28,33-35,37,39,49,51H,9,20-22,24H2,1-8H3,(H,43,46)(H,45,54)(H,47,53)(H,48,52)
InChIKey
TZVFBLXCGCHIFW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of U 80215
CAS: 123300-09-4
CID: 129942
Formula: C42H60N8O6S
MW: 805.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight805.0
XLogP35.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count21
Exact Mass804.43565284
Monoisotopic Mass804.43565284
Topological Polar Surface Area207 Ų
Heavy Atom Count57
Formal Charge0
Complexity1380
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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