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CGS 35601

CAT: 0931-T25232-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T25232-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
849066-09-7
Target
Angiotensin-converting Enzyme (ACE), Others
Related Pathways
Metabolism, Others
Bioactivity
CGS 35601 is a single molecule inhibitor of triple vasopeptidase.
Smiles
C(N[C@@H](CC=1C=2C(NC1)=CC=CC2)C(O)=O)(=O)C3(NC([C@H](CC(C)C)S)=O)CCCC3
Molecular Formula
C23H31N3O4S
Molecular Weight
445.57
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Cgs-35601

a single molecule triple vasopeptidase inhibitor; structure in first source

CAS Number849066-09-7
PubChem CID11464980
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
Molecular FormulaC23H31N3O4S
Molecular Weight445.6
XLogP3.1
Topological Polar Surface Area112
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count31
Formal Charge0
Complexity665
SMILES
CC(C)C[C@@H](C(=O)NC1(CCCC1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)S
InChI
InChI=1S/C23H31N3O4S/c1-14(2)11-19(31)20(27)26-23(9-5-6-10-23)22(30)25-18(21(28)29)12-15-13-24-17-8-4-3-7-16(15)17/h3-4,7-8,13-14,18-19,24,31H,5-6,9-12H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t18-,19-/m0/s1
InChIKey
YFAHICISBQLBQH-OALUTQOASA-N
Chemical Structure
2D Structure
2D structure of Cgs-35601
CAS: 849066-09-7
CID: 11464980
Formula: C23H31N3O4S
MW: 445.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight445.6
XLogP33.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass445.20352765
Monoisotopic Mass445.20352765
Topological Polar Surface Area112 Ų
Heavy Atom Count31
Formal Charge0
Complexity665
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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GTR19199383-01CGS 35601

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