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Polymyxin D2

CAT: 0013-GTR19224471-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19224471-02Size:500 mg
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Description
Polymyxin D2 is a cationic lipopeptide antibiotic effective against numerous Gram-negative bacterial species. It is utilized in research to study antimicrobial mechanisms and resistance, with applications in both in vitro susceptibility assays and in vivo infection models.
CAS Number
34167-45-8
Field of Research
Infectious Disease & Virology
Smiles
N (C ([C@H] (NC ([C@@H] (NC ([C@@H] (NC (CCCCC (C) C) =O) CCN) =O) [C@@H] (C) O) =O) CO) =O) [C@@H]1C (=O) N[C@@H] (CCN) C (=O) N[C@H] (CC (C) C) C (=O) N[C@@] ([C@@H] (C) O) (C (=O) N[C@@H] (CCN) C (=O) N[C@@H] (CCN) C (=O) N[C@@] ([C@@H] (C) O) (C (=O) NCC1) [H]) [H]
Molecular Formula
C49H91N15O15
Molecular Weight
1130.34
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

L-Threonine, (2S)-4-amino-2-((6-methyl-1-oxoheptyl)amino)butanoyl-L-threonyl-D-seryl-(2S)-2,4-diaminobutanoyl-(2S)-2,4-diaminobutanoyl-D-leucyl-L-threonyl-(2S)-2,4-diaminobutanoyl-(2S)-2,4-diaminobutanoyl-, (10->4)-lactam
CAS Number34167-45-8
PubChem CID72710707
IUPAC NameN-[(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-1-[[(2R)-3-hydroxy-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide
Molecular FormulaC49H91N15O15
Molecular Weight1130.3
XLogP-4.3
Topological Polar Surface Area505
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count19
Rotatable Bond Count26
Heavy Atom Count79
Formal Charge0
Complexity2020
SMILES
C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCN)CCN)[C@@H](C)O)CC(C)C)CCN)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)O
InChI
InChI=1S/C49H91N15O15/c1-24(2)10-8-9-11-36(69)55-29(12-17-50)43(73)63-39(28(7)68)49(79)61-35(23-65)46(76)58-33-16-21-54-47(77)37(26(5)66)62-44(74)32(15-20-53)57-40(70)31(14-19-52)59-48(78)38(27(6)67)64-45(75)34(22-25(3)4)60-41(71)30(13-18-51)56-42(33)72/h24-35,37-39,65-68H,8-23,50-53H2,1-7H3,(H,54,77)(H,55,69)(H,56,72)(H,57,70)(H,58,76)(H,59,78)(H,60,71)(H,61,79)(H,62,74)(H,63,73)(H,64,75)/t26-,27-,28-,29+,30+,31+,32+,33+,34-,35-,37+,38+,39+/m1/s1
InChIKey
AMOWTOQDROFIIR-ALESKEBOSA-N
Chemical Structure
2D Structure
2D structure of L-Threonine, (2S)-4-amino-2-((6-methyl-1-oxoheptyl)amino)butanoyl-L-threonyl-D-seryl-(2S)-2,4-diaminobutanoyl-(2S)-2,4-diaminobutanoyl-D-leucyl-L-threonyl-(2S)-2,4-diaminobutanoyl-(2S)-2,4-diaminobutanoyl-, (10->4)-lactam
CAS: 34167-45-8
CID: 72710707
Formula: C49H91N15O15
MW: 1130.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1130.3
XLogP3-4.3
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count19
Rotatable Bond Count26
Exact Mass1129.68190726
Monoisotopic Mass1129.68190726
Topological Polar Surface Area505 Ų
Heavy Atom Count79
Formal Charge0
Complexity2020
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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