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CP 85339

CAT: 0013-GTR19223670-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19223670-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CP 85339 is a potent aspartic protease inhibitor designed for structural studies, specifically for co-crystallization with renin in X-ray crystallography. It is a valuable research tool for investigating enzyme-inhibitor interactions in vitro and supports research in cardiovascular disease and hypertension.
CAS Number
119625-53-5
Field of Research
Metabolism Research
Smiles
Cl.CSCC (NC (=O) C (Cc1ccccc1) NC (=O) C1CCCN1) C (=O) NC (CC1CCCCC1) C (O) C (=O) OC (C) C
Molecular Formula
C31H49ClN4O6S
Molecular Weight
641.26
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CP 85339

X-ray analysis of peptide-renin complexes define the structural basis of specificity for human and mouse renin

CAS Number119625-53-5
PubChem CID5492424
IUPAC Namepropan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2R)-3-methylsulfanyl-1-oxo-1-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propan-2-yl]amino]butanoate;hydrochloride
Molecular FormulaC31H49ClN4O6S
Molecular Weight641.3
Topological Polar Surface Area171
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count16
Heavy Atom Count43
Formal Charge0
Complexity877
SMILES
CC(C)OC(=O)[C@@H]([C@H](CC1CCCCC1)N[C@@H](CSC)C(=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3)O.Cl
InChI
InChI=1S/C31H48N4O6S.ClH/c1-20(2)41-31(40)27(36)24(17-21-11-6-4-7-12-21)33-26(19-42-3)30(39)35-29(38)25(18-22-13-8-5-9-14-22)34-28(37)23-15-10-16-32-23;/h5,8-9,13-14,20-21,23-27,32-33,36H,4,6-7,10-12,15-19H2,1-3H3,(H,34,37)(H,35,38,39);1H/t23-,24-,25-,26-,27+;/m0./s1
InChIKey
CPEDLFSOFJMWGO-AUFFENBXSA-N
Chemical Structure
2D Structure
2D structure of CP 85339
CAS: 119625-53-5
CID: 5492424
Formula: C31H49ClN4O6S
MW: 641.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight641.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count16
Exact Mass640.3061342
Monoisotopic Mass640.3061342
Topological Polar Surface Area171 Ų
Heavy Atom Count43
Formal Charge0
Complexity877
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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T31035-01CP 85339
HY-P2024CP-85339

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