Also known as: 745017-94-1, Monomethylauristatin f, Monomethyl auristatin f, (2s)-2-[[(2r,3r)-3-methoxy-3-[(2s)-1-[(3r,4s,5s)-3-methoxy-5-methyl-4-[methyl-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid, 1z1ai9iw5l, Monomethylauristatinf

Molecular Formula

C₃₉H₆₅N₅O₈

Molecular Weight

732.0 g/mol

InChI Key

MFRNYXJJRJQHNW-DEMKXPNLSA-N

FDA UNII

1Z1AI9IW5L

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

2.1.2 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

2.1.3 InChI Key

MFRNYXJJRJQHNW-DEMKXPNLSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C(=O)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@@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

2.2 Other Identifiers

2.2.1 UNII

1Z1AI9IW5L

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Mmaf Peptide

2. Monomethyl Auristatin F

3. Monomethylauristatin F

2.3.2 Depositor-Supplied Synonyms

1. 745017-94-1

2. Monomethylauristatin F

3. Monomethyl Auristatin F

4. (2s)-2-[[(2r,3r)-3-methoxy-3-[(2s)-1-[(3r,4s,5s)-3-methoxy-5-methyl-4-[methyl-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic Acid

5. 1z1ai9iw5l

6. Monomethylauristatinf

7. (2~{s})-2-[[(2~{r},3~{r})-3-methoxy-3-[(2~{s})-1-[(3~{r},4~{s},5~{s})-3-methoxy-5-methyl-4-[methyl-[(2~{s})-3-methyl-2-[[(2~{s})-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-propanoyl]amino]-3-phenyl-propanoic Acid

8. Schembl3208014

9. Chembl3359822

10. Monomethyl Auristatin F (mmaf)

11. Dtxsid601031563

12. (2s)-2-[[(2r,3r)-3-methoxy-3-[(2s)-1-[(3r,5s)-3-methoxy-5-methyl-4-[methyl-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic Acid

13. Amy30768

14. Ex-a1046

15. Mfcd25976742

16. Zinc167866935

17. Monomethylauristatin Phenylalanine

18. Ac-30596

19. Bp-22316

20. Hy-15579

21. Db-094829

22. (s)-2-((2r,3r)-3-((s)-1-((3r,4s,5s)-4-((s)-n,3-dimethyl-2-((s)-3-methyl-2-(methylamino)butanamido)butanamido)-3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanamido)-3-phenylpropanoic Acid

23. L-phenylalanine, N-methyl-l-valyl-l-valyl-(3r,4s,5s)-3-methoxy-5-methyl-4-(methylamino)heptanoyl-(.alpha.r,.beta.r,2s)-.beta.-methoxy-.alpha.-methyl-2-pyrrolidinepropanoyl-

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₃₉H₆₅N₅O₈
Molecular Weight	732.0 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	21
Exact Mass	731.48331405 g/mol
Monoisotopic Mass	731.48331405 g/mol
Topological Polar Surface Area	167 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1160
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Monomethyl Auristatin F

Monomethyl Auristatin F

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