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ES 8891

CAT: 0931-T25387-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T25387-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
129445-88-1
Target
Others, RAAS
Related Pathways
Others, Endocrinology/Hormones
Bioactivity
ES 8891 is an inhibitor of renin.
Smiles
C([C@@H](C(N[C@@H](CC1=CSC=N1)C(N[C@@H](CC2CCCCC2)[C@H](CC(NCCCCCC)=O)O)=O)=O)NC(CN3CCOCC3)=O)C=4C5=C(C=CC4)C=CC=C5
Molecular Formula
C42H60N6O6S
Molecular Weight
777.03
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

ES 8891

structure given in first source

CAS Number129445-88-1
PubChem CID195623
IUPAC Name(3S,4S)-5-cyclohexyl-N-hexyl-3-hydroxy-4-[[(2S)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-naphthalen-1-ylpropanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]pentanamide
Molecular FormulaC42H60N6O6S
Molecular Weight777.0
XLogP6.4
Topological Polar Surface Area190
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count21
Heavy Atom Count55
Formal Charge0
Complexity1190
SMILES
CCCCCCNC(=O)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC2=CSC=N2)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)NC(=O)CN5CCOCC5)O
InChI
InChI=1S/C42H60N6O6S/c1-2-3-4-10-18-43-39(50)26-38(49)35(23-30-12-6-5-7-13-30)46-42(53)37(25-33-28-55-29-44-33)47-41(52)36(45-40(51)27-48-19-21-54-22-20-48)24-32-16-11-15-31-14-8-9-17-34(31)32/h8-9,11,14-17,28-30,35-38,49H,2-7,10,12-13,18-27H2,1H3,(H,43,50)(H,45,51)(H,46,53)(H,47,52)/t35-,36-,37-,38-/m0/s1
InChIKey
SYPWPWUSXPWLKW-ZQWQDMLBSA-N
Chemical Structure
2D Structure
2D structure of ES 8891
CAS: 129445-88-1
CID: 195623
Formula: C42H60N6O6S
MW: 777.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight777.0
XLogP36.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count21
Exact Mass776.42950483
Monoisotopic Mass776.42950483
Topological Polar Surface Area190 Ų
Heavy Atom Count55
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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