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Substance Name: Monomethyl auristatin E
RN: 474645-27-7
UNII: V7I58RC5EJ
InChIKey: DASWEROEPLKSEI-UIJRFTGLSA-N

Classification Code

  • Oncology

Molecular Formula

  • C39-H67-N5-O7

Molecular Weight

  • 717.9863
 
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Names and Synonyms

Results Name

  • Monomethyl auristatin E

Name of Substance

  • Monomethyl auristatin E

Synonyms

  • MMAE
  • MMAE, monomethyl auristatin E
  • Monomethyl auristatin E
  • N(sup 2)-(N-Methyl-L-valyl)-N(sup 1)-((1S,2R)-4-((2S)-2-((1R,2R)-3-(((1R,2S)-2-hydroxy-1-methyl-2- phenylethyl)amino)-1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl)-2-methoxy-1-((1S)- 1-methylpropyl)-4-oxobutyl)-N(sup 1)-methyl-L-valinamide
  • UNII-V7I58RC5EJ
  • Vedotin

Systematic Name

  • 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-

Registry Numbers

CAS Registry Number

  • 474645-27-7

FDA UNII

  • V7I58RC5EJ

System Generated Number

  • 0474645277

Structure Descriptors

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

InChIKey

DASWEROEPLKSEI-UIJRFTGLSA-N

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)c2ccccc2)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C