Monomethyl Auristatin E

Synopsis, Chemistry

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Also known as: Mmae, 474645-27-7, Schembl16645126, Ex-a636, Monomethyl auristatin e (vedotin), Akos032947340

Molecular Formula

C₃₉H₆₇N₅O₇

Molecular Weight

718.0 g/mol

InChI Key

DASWEROEPLKSEI-AWNAIHLBSA-N

1 2D Structure

Monomethyl Auristatin E

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

2.1.2 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

2.1.3 InChI Key

DASWEROEPLKSEI-AWNAIHLBSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC

2.1.5 Isomeric SMILES

CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Mmae

2. 474645-27-7

3. Schembl16645126

4. Ex-a636

5. Monomethyl Auristatin E (vedotin)

6. Akos032947340

7. D09691

2.3 Create Date

2011-08-02

3 Chemical and Physical Properties

Molecular Formula	C₃₉H₆₇N₅O₇
Molecular Weight	718.0 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	20
Exact Mass	717.50404949 g/mol
Monoisotopic Mass	717.50404949 g/mol
Topological Polar Surface Area	150 Å²
Heavy Atom Count	51
Formal Charge	0
Complexity	1100
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1