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S 4404

CAT: 0931-T70676-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T70676-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
143199-54-6
Target
Others
Related Pathways
Others
Bioactivity
S 4404 is a fluorescent peptide inhibitor of prolyl-4-hydroxylase.
Smiles
N(CCC(N[C@H](C(=O)N1[C@H](C(NCC(OC(C)(C)C)=O)=O)CCO1)CC2=CC=CC=C2)=O)C=3C=4C(C(N(=O)=O)=CC3)=NON4
Molecular Formula
C28H33N7O9
Molecular Weight
611.6
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

S 4404

structure given in first source

CAS Number143199-54-6
PubChem CID164452
IUPAC Nametert-butyl 2-[[(3S)-2-[(2S)-2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]-3-phenylpropanoyl]-1,2-oxazolidine-3-carbonyl]amino]acetate
Molecular FormulaC28H33N7O9
Molecular Weight611.6
XLogP2.8
Topological Polar Surface Area211
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count13
Heavy Atom Count44
Formal Charge0
Complexity1040
SMILES
CC(C)(C)OC(=O)CNC(=O)[C@@H]1CCON1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)CCNC3=CC=C(C4=NON=C34)[N+](=O)[O-]
InChI
InChI=1S/C28H33N7O9/c1-28(2,3)43-23(37)16-30-26(38)21-12-14-42-34(21)27(39)19(15-17-7-5-4-6-8-17)31-22(36)11-13-29-18-9-10-20(35(40)41)25-24(18)32-44-33-25/h4-10,19,21,29H,11-16H2,1-3H3,(H,30,38)(H,31,36)/t19-,21-/m0/s1
InChIKey
PGVQJGYCONKDDM-FPOVZHCZSA-N
Chemical Structure
2D Structure
2D structure of S 4404
CAS: 143199-54-6
CID: 164452
Formula: C28H33N7O9
MW: 611.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight611.6
XLogP32.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count13
Exact Mass611.23397566
Monoisotopic Mass611.23397566
Topological Polar Surface Area211 Ų
Heavy Atom Count44
Formal Charge0
Complexity1040
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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