Monomethyl auristatin E
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
Hazards
Danger
- H300+H330 Fatal if swallowed or if inhaled20% of notifiers
- H300 Fatal if swallowed40% of notifiers
- H302 Harmful if swallowed60% of notifiers
- H315 Causes skin irritation40% of notifiers
- H319 Causes serious eye irritation40% of notifiers
- H330 Fatal if inhaled40% of notifiers
- H335 May cause respiratory irritation40% of notifiers
- H340 May cause genetic defects20% of notifiers
- H341 Suspected of causing genetic defects20% of notifiers
- H360 May damage fertility or the unborn child20% of notifiers
- H360FD May damage fertility; May damage the unborn child20% of notifiers
- H370 Causes damage to organs40% of notifiers
- H372 Causes damage to organs through prolonged or repeated exposure40% of notifiers
- H412 Harmful to aquatic life with long lasting effects20% of notifiers
Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P203, P260, P261, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P308+P316, P316, P318, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
474645-27-7SMILES
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)CInChIKey
DASWEROEPLKSEI-UIJRFTGLSA-NInChI
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/s1Weigh 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
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
Auristatin E160800-57-762 % similar
Monomethylauristatin F745017-94-161 % similar
Auristatin F163768-50-156 % similar
Demethyldolastatin 10203849-91-655 % similar
Mcmmae863971-24-855 % similar
(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.