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Bace-1 Inhibitor

CAT: 1299-RM-B032000-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B032000-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
797035-11-1
Synonyms
β-Secretase Inhibitor IV; 5HA; 3-N-[ (2S,3R) -4- (cyclopropylamino) -3-hydroxy-1-phenylbutan-2-yl]-5-[methyl (methylsulfonyl) amino]-1-N-[ (1R) -1-phenylethyl]benzene-1,3-dicarboxamide
Molecular Formula
C31H38N4O5S
Molecular Weight
578.73
Product Name Synonym
β-Secretase Inhibitor IV; 5HA; 3-N-[ (2S,3R) -4- (cyclopropylamino) -3-hydroxy-1-phenylbutan-2-yl]-5-[methyl (methylsulfonyl) amino]-1-N-[ (1R) -1-phenylethyl]benzene-1,3-dicarboxamide

Chemical Information

N-[(1S,2R)-1-Benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]isophthalamide
CAS Number797035-11-1
PubChem CID5287532
IUPAC Name3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
Molecular FormulaC31H38N4O5S
Molecular Weight578.7
XLogP3.6
Topological Polar Surface Area136
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Heavy Atom Count41
Formal Charge0
Complexity956
SMILES
C[C@H](C1=CC=CC=C1)NC(=O)C2=CC(=CC(=C2)N(C)S(=O)(=O)C)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CNC4CC4)O
InChI
InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1
InChIKey
VPNIQGRFZCTBEZ-SPTGULJVSA-N
Chemical Structure
2D Structure
2D structure of N-[(1S,2R)-1-Benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]isophthalamide
CAS: 797035-11-1
CID: 5287532
Formula: C31H38N4O5S
MW: 578.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight578.7
XLogP33.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Exact Mass578.25629150
Monoisotopic Mass578.25629150
Topological Polar Surface Area136 Ų
Heavy Atom Count41
Formal Charge0
Complexity956
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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