Epoxomicin

C28H50N4O7CAS 134381-21-8554.73 g/mol

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HNONOONHOHNOOHO
AlcoholAmideEpoxideEtherKetone

Properties

Molecular formula
C28H50N4O7
Molar mass
554.73 g/mol
Exact mass
554.3679 Da
logP
3.69Crippen estimate
Polar surface area
167.9 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
16
Stereocentres
S, S, S, S, S, S, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
134381-21-8
SMILES
CC[C@H](C)[C@H](N=C(O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(O)=N[C@H](C(O)=N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O
InChIKey
DOGIDQKFVLKMLQ-JTHVHQAWSA-N
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

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Names and synonyms

4 names
  • L-Threoninamide, N-acetyl-N-methyl-L-isoleucyl-L-isoleucyl-N-[(1S)-3-methyl-1-[[(2R)-2-methyl-2-oxiranyl]carbonyl]butyl]-
  • L-Threoninamide, N-acetyl-N-methyl-L-isoleucyl-L-isoleucyl-N-[(1S)-3-methyl-1-[[(2R)-2-methyloxiranyl]carbonyl]butyl]-
  • N-Acetyl-N-methyl-L-isoleucyl-L-isoleucyl-N-[(1S)-3-methyl-1-[[(2R)-2-methyl-2-oxiranyl]carbonyl]butyl]-L-threoninamide
  • BU 4061T

Work with Epoxomicin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,1-Dimethylethyl N-((1S)-3-methyl-1-(((2R)-2-methyl-2-oxiranyl)carbonyl)butyl)carbamate247068-82-242 % similar (2R)-2-[(2S)-2-Amino-4-methylpentanoyl]-2-methyloxirane trifluoroacetate247068-85-531 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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