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Mureidomycin B

CAT: 0013-GTR19256260-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19256260-02Size:50 mg
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Description
Mureidomycin B is an antibiotic known for its activity against Pseudomonas aeruginosa.
CAS Number
114797-05-6
Field of Research
Infectious Disease & Virology
Smiles
O=C (O) C (NC (=O) NC (C (=O) NC (C (=O) NC=C1OC (N2C (=O) NC (=O) CC2) C (O) C1) C (N (C (=O) C (N) CC=3C=CC=C (O) C3) C) C) CCSC) CC=4C=CC=C (O) C4
Molecular Formula
C38H50N8O12S
Molecular Weight
842.915
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Mureidomycin B

Mureidomycin B is a dipeptide.

CAS Number114797-05-6
PubChem CID101627952
IUPAC Name2-[[(2S)-1-[[(2R)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(E)-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
Molecular FormulaC38H50N8O12S
Molecular Weight842.9
XLogP-2.7
Topological Polar Surface Area328
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count14
Rotatable Bond Count18
Heavy Atom Count59
Formal Charge0
Complexity1550
SMILES
CC([C@H](C(=O)N/C=C/1\CC(C(O1)N2CCC(=O)NC2=O)O)NC(=O)[C@H](CCSC)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N(C)C(=O)[C@H](CC4=CC(=CC=C4)O)N
InChI
InChI=1S/C38H50N8O12S/c1-20(45(2)34(53)26(39)16-21-6-4-8-23(47)14-21)31(33(52)40-19-25-18-29(49)35(58-25)46-12-10-30(50)43-38(46)57)44-32(51)27(11-13-59-3)41-37(56)42-28(36(54)55)17-22-7-5-9-24(48)15-22/h4-9,14-15,19-20,26-29,31,35,47-49H,10-13,16-18,39H2,1-3H3,(H,40,52)(H,44,51)(H,54,55)(H2,41,42,56)(H,43,50,57)/b25-19+/t20?,26-,27-,28?,29?,31+,35?/m0/s1
InChIKey
DXBJHRPKFQGVGZ-XGYRZULNSA-N
Chemical Structure
2D Structure
2D structure of Mureidomycin B
CAS: 114797-05-6
CID: 101627952
Formula: C38H50N8O12S
MW: 842.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight842.9
XLogP3-2.7
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count14
Rotatable Bond Count18
Exact Mass842.32689023
Monoisotopic Mass842.32689023
Topological Polar Surface Area328 Ų
Heavy Atom Count59
Formal Charge0
Complexity1550
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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