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Epoxomicin 500mg

CAT: 0628-A12730-500Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0628-A12730-500Size:500 mg
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CAS Number
134381-21-8

Chemical Information

Epoxomicin

Epoxomicin is a tripeptide consisting of an Ile-Ile-Thr-NH2 sequence N-substituted on the threonamide amidic nitrogen with a (2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl group and with acetyl and methyl groups on the nitrogen of the isoleucine residue distal to the threonamide; a naturally occurring selective proteasome inhibitor with anti-inflammatory activity. It has a role as a proteasome inhibitor. It is a member of morpholines and a tripeptide.

CAS Number134381-21-8
PubChem CID11226684
IUPAC Name(2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-3-methylpentanamide
Molecular FormulaC28H50N4O7
Molecular Weight554.7
XLogP2.3
Topological Polar Surface Area157
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count16
Heavy Atom Count39
Formal Charge0
Complexity895
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(CO1)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C
InChI
InChI=1S/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32(10)19(8)34)25(36)31-22(18(7)33)26(37)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-18,20-23,33H,11-14H2,1-10H3,(H,29,37)(H,30,38)(H,31,36)/t16-,17-,18+,20-,21-,22-,23-,28+/m0/s1
InChIKey
DOGIDQKFVLKMLQ-JTHVHQAWSA-N
Chemical Structure
2D Structure
2D structure of Epoxomicin
CAS: 134381-21-8
CID: 11226684
Formula: C28H50N4O7
MW: 554.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight554.7
XLogP32.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count16
Exact Mass554.36794995
Monoisotopic Mass554.36794995
Topological Polar Surface Area157 Ų
Heavy Atom Count39
Formal Charge0
Complexity895
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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