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IRL-3630

CAT: 0013-GTR19199119-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199119-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
IRL 3460 is a chiral small molecule provided as a single enantiomer. This high-purity compound is suitable for in vitro biochemical assays and in vivo pharmacological research, particularly in studies investigating stereospecific biological interactions and signaling pathways.
CAS Number
173189-01-0
Field of Research
Pharmacology & Drug Discovery
Smiles
CCCCS (=O) (=O) NC (=O) [C@@H] (NC (=O) [C@@H] (Cc1ccc (cc1) -c1ccno1) N (C) C (=O) c1cc (C) cc (C) c1) C (C) C |@:39|
Molecular Formula
C31H40N4O6S
Molecular Weight
596.74
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

L-Valinamide, N-(3,5-dimethylbenzoyl)-4-(5-isoxazolyl)-N-methyl-D-phenylalanyl-N-(butylsulfonyl)-
CAS Number173189-01-0
PubChem CID72941730
IUPAC NameN-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-butylsulfonylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
Molecular FormulaC31H40N4O6S
Molecular Weight596.7
XLogP4.9
Topological Polar Surface Area152
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Heavy Atom Count42
Formal Charge0
Complexity1010
SMILES
CCCCS(=O)(=O)N([C@@H](C(C)C)C(=O)N)C(=O)[C@@H](CC1=CC=C(C=C1)C2=CC=NO2)N(C)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C31H40N4O6S/c1-7-8-15-42(39,40)35(28(20(2)3)29(32)36)31(38)26(34(6)30(37)25-17-21(4)16-22(5)18-25)19-23-9-11-24(12-10-23)27-13-14-33-41-27/h9-14,16-18,20,26,28H,7-8,15,19H2,1-6H3,(H2,32,36)/t26-,28+/m1/s1
InChIKey
DWRROFDJWVYOHG-IAPPQJPRSA-N
Chemical Structure
2D Structure
2D structure of L-Valinamide, N-(3,5-dimethylbenzoyl)-4-(5-isoxazolyl)-N-methyl-D-phenylalanyl-N-(butylsulfonyl)-
CAS: 173189-01-0
CID: 72941730
Formula: C31H40N4O6S
MW: 596.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight596.7
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Exact Mass596.26685618
Monoisotopic Mass596.26685618
Topological Polar Surface Area152 Ų
Heavy Atom Count42
Formal Charge0
Complexity1010
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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