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Omiganan

CAT: 0607-BA1046-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA1046-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
204248-78-2
Form
A solid
Molecular Formula
C90H127N27O12
Molecular Weight
1779.15
Shipping Conditions
Blue ice
Storage Conditions
Tightly sealed and desiccated at -20°C, protect from light.

Chemical Information

Omiganan

Omiganan has been investigated for the treatment of Mupirocin-resistant MRSA skin infections.

CAS Number204248-78-2
PubChem CID16131445
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Molecular FormulaC90H127N27O12
Molecular Weight1779.1
XLogP3.3
Topological Polar Surface Area647
Hydrogen Bond Donor Count25
Hydrogen Bond Acceptor Count17
Rotatable Bond Count52
Heavy Atom Count129
Formal Charge0
Complexity3790
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=O)N8CCC[C@H]8C(=O)N[C@@H](CC9=CNC1=CC=CC=C19)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N)N
InChI
InChI=1S/C90H127N27O12/c1-5-51(4)75(92)85(127)113-68(41-50(2)3)80(122)109-67(32-18-38-102-90(98)99)79(121)114-71(44-54-48-105-62-27-12-8-23-58(54)62)86(128)116-39-19-34-74(116)84(126)112-70(43-53-47-104-61-26-11-7-22-57(53)61)82(124)115-72(45-55-49-106-63-28-13-9-24-59(55)63)87(129)117-40-20-33-73(117)83(125)111-69(42-52-46-103-60-25-10-6-21-56(52)60)81(123)110-66(31-17-37-101-89(96)97)78(120)108-65(30-16-36-100-88(94)95)77(119)107-64(76(93)118)29-14-15-35-91/h6-13,21-28,46-51,64-75,103-106H,5,14-20,29-45,91-92H2,1-4H3,(H2,93,118)(H,107,119)(H,108,120)(H,109,122)(H,110,123)(H,111,125)(H,112,126)(H,113,127)(H,114,121)(H,115,124)(H4,94,95,100)(H4,96,97,101)(H4,98,99,102)/t51-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1
InChIKey
MVPAMLBUDIFYGK-BHDRXCTLSA-N
Chemical Structure
2D Structure
2D structure of Omiganan
CAS: 204248-78-2
CID: 16131445
Formula: C90H127N27O12
MW: 1779.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1779.1
XLogP33.3
Hydrogen Bond Donor Count25
Hydrogen Bond Acceptor Count17
Rotatable Bond Count52
Exact Mass1778.01575260
Monoisotopic Mass1778.01575260
Topological Polar Surface Area647 Ų
Heavy Atom Count129
Formal Charge0
Complexity3790
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

Alternative Products

CatalogName
HY-105048-01Omiganan
UKA06293-01Omiganan pentahydrochloride
HY-105048AOmiganan (pentahydrochloride)
T76065-01Omiganan-FITC
T76065L-01Omiganan-FITC TFA
HY-P2292-01Omiganan, FITC labeled
HY-P2292AOmiganan, FITC labeled (TFA)

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