PPI-1019

CAT: 0127-BUP03274-05Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP03274-05Size:100 mg

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CAS Number

290828-45-4

Synonyms

PPI1019, Apan

Purity

=95%

Smiles

[C@@H](CC1=CC=CC=C1)(C(N[C@H](CC2=CC=CC=C2)C(N[C@H](CC(C)C)C(N)=O)=O)=O)NC([C@H](NC([C@@H](CC(C)C)NC)=O)C(C)C)=O

Chemical Information

Ppi-1019

Apan (PPI-1019) is developed by Praecis Pharmaceuticals to treat Alzheimer's Disease.

CAS Number	290828-45-4
PubChem CID	9830969
IUPAC Name	(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-methyl-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide
Molecular Formula	C36H54N6O5
Molecular Weight	650.9
XLogP	3.2
Topological Polar Surface Area	172
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	19
Heavy Atom Count	47
Formal Charge	0
Complexity	1010

SMILES

CC(C)C[C@H](C(=O)N)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC

InChI

InChI=1S/C36H54N6O5/c1-22(2)18-27(32(37)43)39-34(45)29(20-25-14-10-8-11-15-25)40-35(46)30(21-26-16-12-9-13-17-26)41-36(47)31(24(5)6)42-33(44)28(38-7)19-23(3)4/h8-17,22-24,27-31,38H,18-21H2,1-7H3,(H2,37,43)(H,39,45)(H,40,46)(H,41,47)(H,42,44)/t27-,28-,29-,30-,31-/m1/s1

InChIKey

TUSUWHFYKZZRIG-JQWMYKLHSA-N

Chemical Structure

2D Structure

CAS: 290828-45-4

CID: 9830969

Formula: C36H54N6O5

MW: 650.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	650.9
XLogP3	3.2
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	19
Exact Mass	650.41556884
Monoisotopic Mass	650.41556884
Topological Polar Surface Area	172 Å²
Heavy Atom Count	47
Formal Charge	0
Complexity	1010
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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PPI-1019

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