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Arylomycin B2

CAT: 0013-GTR19248527-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19248527-01Size:50 mg
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Description
Arylomycin B2 is a small-molecule antibiotic that potently inhibits signal peptidase I (SPase I), primarily targeting Gram-positive bacteria. It serves as a valuable research tool for studying bacterial secretion and developing novel antibiotics in both in vitro and in vivo experimental models.
CAS Number
459844-25-8
Field of Research
Infectious Disease & Virology
Smiles
OC1=C2C=3C=C (C (N (C (CNC ([C@H] (NC ([C@H] (N (C (CCCCCCCCC (C) C) =O) C) CO) =O) C) =O) =O) C) C (=O) N[C@@H] (C) C (=O) NC (C (O) =O) CC (=C2) C=C1N (=O) =O) C=CC3O
Molecular Formula
C42H59N7O13
Molecular Weight
869.957
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Arylomycin B2

Arylomycin B2 is an oligopeptide.

CAS Number459844-25-8
PubChem CID11981986
IUPAC Name(11S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(10-methylundecanoyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-4-nitro-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
Molecular FormulaC42H59N7O13
Molecular Weight870.0
XLogP4.3
Topological Polar Surface Area301
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count18
Heavy Atom Count62
Formal Charge0
Complexity1580
SMILES
C[C@H]1C(=O)NC(CC2=CC(=C(C(=C2)[N+](=O)[O-])O)C3=C(C=CC(=C3)C(C(=O)N1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](CO)N(C)C(=O)CCCCCCCCC(C)C)O)C(=O)O
InChI
InChI=1S/C42H59N7O13/c1-23(2)13-11-9-7-8-10-12-14-34(52)47(5)32(22-50)40(57)44-24(3)38(55)43-21-35(53)48(6)36-27-15-16-33(51)28(20-27)29-17-26(19-31(37(29)54)49(61)62)18-30(42(59)60)46-39(56)25(4)45-41(36)58/h15-17,19-20,23-25,30,32,36,50-51,54H,7-14,18,21-22H2,1-6H3,(H,43,55)(H,44,57)(H,45,58)(H,46,56)(H,59,60)/t24-,25+,30?,32-,36?/m1/s1
InChIKey
WFBZGMGSCAVZTQ-LTQNGAKSSA-N
Chemical Structure
2D Structure
2D structure of Arylomycin B2
CAS: 459844-25-8
CID: 11981986
Formula: C42H59N7O13
MW: 870.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight870.0
XLogP34.3
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count18
Exact Mass869.41708496
Monoisotopic Mass869.41708496
Topological Polar Surface Area301 Ų
Heavy Atom Count62
Formal Charge0
Complexity1580
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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