chempirical

Monomethyl auristatin E

C39H67N5O7CAS 474645-27-7717.99 g/mol

Open in Covalent MOL file
ONOONHHOONONHOHN
AlcoholAmideEtherSecondary amine

Properties

Molecular formula
C39H67N5O7
Molar mass
717.99 g/mol
Exact mass
717.5040 Da
logP
5.21Crippen estimate
Polar surface area
156.5 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
20
Stereocentres
S, S, R, S, R, R, R, S, S, Sin SMILES atom order

Identifiers

CAS number
474645-27-7
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(O)=N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](N=C(O)[C@@H](NC)C(C)C)C(C)C
InChIKey
DASWEROEPLKSEI-UIJRFTGLSA-N
InChI
InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34-,35+,36+/m0/s1

Weigh it out

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

Names and synonyms

7 names
  • L-Valinamide, N-methyl-L-valyl-N-[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hydroxy-1-methyl-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxobutyl]-N-methyl-
  • N-Methyl-L-valyl-N-[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hydroxy-1-methyl-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxobutyl]-N-methyl-L-valinamide
  • MMAE
  • Monomethylauristatin E
  • Monomethylauristatin norephedrine
  • Toxin MMAE
  • MMAE toxin

Work with Monomethyl auristatin E

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

(3R,4S,5S)-4-((S)-2-((S)-2-(Dimethylamino)-3-methylbutanamido)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoic acid133120-89-536 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia