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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Macrilen, D-87575 acetate, Macimorelin acetate [usan], 945212-59-9, Aqz1003rmg, Macimorelin acetate (usan)

Molecular Formula

C₂₈H₃₄N₆O₅

Molecular Weight

534.6 g/mol

InChI Key

WVDSKQXKCDZXLH-OHIDFYLOSA-N

FDA UNII

AQZ1003RMG

1 2D Structure

Macimorelin Acetate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

acetic acid;2-amino-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide

2.1.2 InChI

InChI=1S/C26H30N6O3.C2H4O2/c1-26(2,27)25(35)31-22(11-16-13-28-20-9-5-3-7-18(16)20)24(34)32-23(30-15-33)12-17-14-29-21-10-6-4-8-19(17)21;1-2(3)4/h3-10,13-15,22-23,28-29H,11-12,27H2,1-2H3,(H,30,33)(H,31,35)(H,32,34);1H3,(H,3,4)/t22-,23-;/m1./s1

2.1.3 InChI Key

WVDSKQXKCDZXLH-OHIDFYLOSA-N

2.1.4 Canonical SMILES

CC(=O)O.CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)NC=O)N

2.1.5 Isomeric SMILES

CC(=O)O.CC(C)(C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)NC=O)N

2.2 Other Identifiers

2.2.1 UNII

AQZ1003RMG

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Aezs-130

2. Aib-dtrp-dgtrp-cho

3. Aib-trp-gtrp-cho

4. Aminoisobutyryl-tryptophyl-tryptophanamine-formyl

5. Ard-07

6. Ep 1572

7. Ep-1572

8. Ep1572

9. Jmv 1843

10. Jmv-1843

11. Jmv1843

12. Macimorelin

13. Macrilen

2.3.2 Depositor-Supplied Synonyms

1. Macrilen

2. D-87575 Acetate

3. Macimorelin Acetate [usan]

4. 945212-59-9

5. Aqz1003rmg

6. Macimorelin Acetate (usan)

7. D-tryptophanamide, 2-methylalanyl-n-((1r)-1-(formylamino)-2-(1h-indol-3-yl)ethyl)-, Acetate (1:1)

8. N2-(2-amino-2-methylpropanoyl-n1-((1r)-1-formamido-2-(1h-indol-3-yl)ethyl)- D-tryptophanamide Acetate

9. Ard 07 Acetate

10. Ep 1572 Acetate

11. Unii-aqz1003rmg

12. Aezs 130

13. Macrilen (tn)

14. Ard-07 Acetate

15. Aib-trp-gtrp-cho Acetate

16. Ep-1572 Acetate

17. Chembl2364617

18. Macimorelin Acetate [mi]

19. Dtxsid40241516

20. Macimorelin Acetate [who-dd]

21. Macimorelin Acetate [orange Book]

22. D10562

23. Q27274071

2.4 Create Date

2013-06-11

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₄N₆O₅
Molecular Weight	534.6 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	534.25906821 g/mol
Monoisotopic Mass	534.25906821 g/mol
Topological Polar Surface Area	182 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	792
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2