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DPI-2016

CAT: 0931-T86299-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T86299-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2760731-35-7
Target
Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
DPI-2016 is an antibacterial agent that demonstrates improved bactericidal activity (MIC, 0.25-8 μg/mL) against all bacterial strains compared to aztreonam (MIC, 16->64 μg/mL) [1].
Smiles
N(C(/C(=N\O[C@@H](COC1=CC=C(C(N[C@@H]2CCNC2)=N)C=C1)C(O)=O)/C3=C(C)SC(N)=N3)=O)[C@H]4C(C)(C)N(OS(=O)(=O)O)C4=O
Molecular Formula
C25H32N8O10S2
Molecular Weight
668.7
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-[(3R)-pyrrolidin-3-yl]carbamimidoyl]phenoxy]propanoic acid
CAS Number2760731-35-7
PubChem CID164578832
IUPAC Name(2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-[(3R)-pyrrolidin-3-yl]carbamimidoyl]phenoxy]propanoic acid
Molecular FormulaC25H32N8O10S2
Molecular Weight668.7
XLogP-2.1
Topological Polar Surface Area307
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count13
Heavy Atom Count45
Formal Charge0
Complexity1280
SMILES
CC1=C(N=C(S1)N)/C(=N/O[C@@H](COC2=CC=C(C=C2)C(=N[C@@H]3CCNC3)N)C(=O)O)/C(=O)N[C@@H]4C(=O)N(C4(C)C)OS(=O)(=O)O
InChI
InChI=1S/C25H32N8O10S2/c1-12-17(30-24(27)44-12)18(21(34)31-19-22(35)33(25(19,2)3)43-45(38,39)40)32-42-16(23(36)37)11-41-15-6-4-13(5-7-15)20(26)29-14-8-9-28-10-14/h4-7,14,16,19,28H,8-11H2,1-3H3,(H2,26,29)(H2,27,30)(H,31,34)(H,36,37)(H,38,39,40)/b32-18-/t14-,16+,19-/m1/s1
InChIKey
QNQGVLSPPAXLAB-NZEBNUBESA-N
Chemical Structure
2D Structure
2D structure of (2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-[(3R)-pyrrolidin-3-yl]carbamimidoyl]phenoxy]propanoic acid
CAS: 2760731-35-7
CID: 164578832
Formula: C25H32N8O10S2
MW: 668.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight668.7
XLogP3-2.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count13
Exact Mass668.16828159
Monoisotopic Mass668.16828159
Topological Polar Surface Area307 Ų
Heavy Atom Count45
Formal Charge0
Complexity1280
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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