chempirical

Epoxomicin

C28H50N4O7CAS 134381-21-8554.73 g/mol

Open in Covalent MOL file
HNONOONHONHOOHO
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

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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Type any one amount. The others follow from the molar mass.

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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