chempirical

Monomethylauristatin F

C39H65N5O8CAS 745017-94-1731.98 g/mol

Open in Covalent MOL file
ONONHOHOOONONHOHN
AmideCarboxylic acidEtherSecondary amine

Properties

Molecular formula
C39H65N5O8
Molar mass
731.98 g/mol
Exact mass
731.4833 Da
logP
3.10Crippen estimate
Polar surface area
166.6 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
21
Stereocentres
S, S, R, S, R, R, S, S, Sin SMILES atom order

Hazards

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

Identifiers

CAS number
745017-94-1
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC
InChIKey
MFRNYXJJRJQHNW-DEMKXPNLSA-N
InChI
InChI=1S/C39H65N5O8/c1-12-25(6)34(43(9)38(48)33(24(4)5)42-37(47)32(40-8)23(2)3)30(51-10)22-31(45)44-20-16-19-29(44)35(52-11)26(7)36(46)41-28(39(49)50)21-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-30,32-35,40H,12,16,19-22H2,1-11H3,(H,41,46)(H,42,47)(H,49,50)/t25-,26+,28-,29-,30+,32-,33-,34-,35+/m0/s1

Weigh it out

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

Names and synonyms

1 names
  • Monomethyl auristatin F

Work with Monomethylauristatin F

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

Auristatin F163768-50-187 % similar Vedotin646502-53-677 % similar Demethyldolastatin 10203849-91-675 % similar Auristatin E160800-57-767 % similar Monomethyl auristatin E474645-27-761 % similar Mcmmae863971-24-859 % similar (3R,4S,5S)-4-((S)-2-((S)-2-(Dimethylamino)-3-methylbutanamido)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoic acid133120-89-545 % similar Hexapeptide-11161258-30-639 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook