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Monomethyl Auristatin E
CAS: 474645-27-7 | C39H67N5O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
474645-27-7
Molecular Formula:
C39H67N5O7
Molecular Mass:
717.99 g/mol
Names and Synonyms:
Monomethyl Auristatin E
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
Monomethyl auristatin E
Identifiers:
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
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 717.99 g/mol | CAS Common Chemistry |
| 717.993 g/mol | RDKit | |
| 717.5040494840001 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Monomethyl_auristatin_E | CAS Common Chemistry |
| Canonical SMILES | O=C(NC(C(=O)N(C)C(C(OC)CC(=O)N1CCCC1C(OC)C(C(=O)NC(C)C(O)C=2C=CC=CC2)C)C(C)CC)C(C)C)C(NC)C(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=DASWEROEPLKSEI-UIJRFTGLSA-N | CAS Common Chemistry |
| Name | Monomethylauristatin E | CAS Common Chemistry |
| Monomethyl auristatin E | CAS Common Chemistry | |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 156.52 Ų | RDKit |
| LogP | 5.210400000000005 | RDKit |
| Molar Refractivity | 203.4260999999992 | RDKit |
