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RB 101

CAT: 0931-T26048-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T26048-03Size:100 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
135949-60-9
Target
Aminopeptidase, Others, Prolyl Endopeptidase (PREP)
Related Pathways
Others, Metabolism, Proteases/Proteasome
Bioactivity
RB 101 suppresses enkephalinase and aminopeptidases; biologically cleaved at disulfide to produce inhibitors of both aminopeptidase N and neutral endopeptidase.
Smiles
[C@@H](CC1=CC=CC=C1)(NC(C(CC2=CC=CC=C2)CSSC[C@H](CCSC)N)=O)C(OCC3=CC=CC=C3)=O
Molecular Formula
C31H38N2O3S3
Molecular Weight
582.84
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

benzyl (2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CAS Number135949-60-9
PubChem CID119600
IUPAC Namebenzyl (2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoate
Molecular FormulaC31H38N2O3S3
Molecular Weight582.8
XLogP5.7
Topological Polar Surface Area157
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count18
Heavy Atom Count39
Formal Charge0
Complexity680
SMILES
CSCC[C@@H](CSSCC(CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)N
InChI
InChI=1S/C31H38N2O3S3/c1-37-18-17-28(32)23-39-38-22-27(19-24-11-5-2-6-12-24)30(34)33-29(20-25-13-7-3-8-14-25)31(35)36-21-26-15-9-4-10-16-26/h2-16,27-29H,17-23,32H2,1H3,(H,33,34)/t27?,28-,29-/m0/s1
InChIKey
QXXMSEVVNUSHKJ-KEKPXRHTSA-N
Chemical Structure
2D Structure
2D structure of benzyl (2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CAS: 135949-60-9
CID: 119600
Formula: C31H38N2O3S3
MW: 582.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight582.8
XLogP35.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count18
Exact Mass582.20445660
Monoisotopic Mass582.20445660
Topological Polar Surface Area157 Ų
Heavy Atom Count39
Formal Charge0
Complexity680
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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