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Q-VD-OPh hydrate

CAT: 0862-GK2336-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0862-GK2336-5mgSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1135695-98-5
MDL Number
MFCD20527311
HS Code
2933491090
Purity
95.00%
Molecular Formula
C26H25F2N3O6 · xH2O
Molecular Weight
513.49
Storage Conditions
-20°C
Hazardous Class
Not hazardous

Chemical Information

(3S)-5-(2,6-Difluorophenoxy)-4-oxo-3-((N-(quinoline-2-carbonyl)-L-valyl)amino)pentanoic acid

Q-VD-OPh hydrate is an organic molecular entity. It has a role as an apoptosis inhibitor.

CAS Number1135695-98-5
PubChem CID24794416
IUPAC Name(3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid
Molecular FormulaC26H25F2N3O6
Molecular Weight513.5
XLogP3.7
Topological Polar Surface Area135
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count37
Formal Charge0
Complexity818
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC1=C(C=CC=C1F)F)NC(=O)C2=NC3=CC=CC=C3C=C2
InChI
InChI=1S/C26H25F2N3O6/c1-14(2)23(31-25(35)19-11-10-15-6-3-4-9-18(15)29-19)26(36)30-20(12-22(33)34)21(32)13-37-24-16(27)7-5-8-17(24)28/h3-11,14,20,23H,12-13H2,1-2H3,(H,30,36)(H,31,35)(H,33,34)/t20-,23-/m0/s1
InChIKey
OOBJCYKITXPCNS-REWPJTCUSA-N
Chemical Structure
2D Structure
2D structure of (3S)-5-(2,6-Difluorophenoxy)-4-oxo-3-((N-(quinoline-2-carbonyl)-L-valyl)amino)pentanoic acid
CAS: 1135695-98-5
CID: 24794416
Formula: C26H25F2N3O6
MW: 513.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight513.5
XLogP33.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass513.17114185
Monoisotopic Mass513.17114185
Topological Polar Surface Area135 Ų
Heavy Atom Count37
Formal Charge0
Complexity818
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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