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Also known as: Mk-0616 (chloride), R7ez772vg2, Gtpl13944, 2407527-14-2, L-proline, l-alanyl-3-[[1-oxo-6-(trimethylammonio)hexyl]amino]-d-alanyl-3-[[(2-hydroxyacetyl)amino]methyl]-l-phenylalanyl-1-[6-[[[4-(2-aminoethyl)phenyl]methyl](3-carboxy-1-oxopropyl)amino]hexyl]-5-fluoro-l-tryptophyl-(3s)-3-hydroxy-l-prolyl-l-threonyl-o-methyl-l-tyrosyl-2-methyl-, (4-->1),(8-->4)-dilactam, cyclic (3-->5)-ether

Molecular Formula

C₈₂H₁₁₀FN₁₄O₁₅+

Molecular Weight

1550.8 g/mol

InChI Key

ZJMSWDDEBKNMLX-HMPNVHCESA-O

FDA UNII

R7EZ772VG2

1 2D Structure

Enlicitide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[6-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-6-oxohexyl]-trimethylazanium

2.1.2 InChI

InChI=1S/C82H109FN14O15/c1-51-74(103)91-65(47-86-68(99)19-11-10-14-40-97(4,5)6)76(105)88-62-43-56-17-15-18-57(41-56)46-85-70(101)50-112-67-33-39-95-73(67)78(107)92-72(52(2)98)77(106)90-63(42-54-24-27-60(111-7)28-25-54)80(109)96-38-16-34-82(96,3)81(110)84-35-32-53-20-22-55(23-21-53)48-94(71(102)31-30-69(100)87-51)37-13-9-8-12-36-93-49-58(44-64(79(95)108)89-75(62)104)61-45-59(83)26-29-66(61)93/h15,17-18,20-29,41,45,49,51-52,62-65,67,72-73,98H,8-14,16,19,30-40,42-44,46-48,50H2,1-7H3,(H8-,84,85,86,87,88,89,90,91,92,99,100,101,103,104,105,106,107,110)/p+1/t51-,52+,62-,63-,64-,65+,67-,72-,73-,82-/m0/s1

2.1.3 InChI Key

ZJMSWDDEBKNMLX-HMPNVHCESA-O

2.2 Other Identifiers

2.2.1 UNII

R7EZ772VG2

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Mk-0616 (chloride)

2. R7ez772vg2

3. Gtpl13944

4. 2407527-14-2

5. L-proline, L-alanyl-3-[[1-oxo-6-(trimethylammonio)hexyl]amino]-d-alanyl-3-[[(2-hydroxyacetyl)amino]methyl]-l-phenylalanyl-1-[6-[[[4-(2-aminoethyl)phenyl]methyl](3-carboxy-1-oxopropyl)amino]hexyl]-5-fluoro-l-tryptophyl-(3s)-3-hydroxy-l-prolyl-l-threonyl-o-methyl-l-tyrosyl-2-methyl-, (4-->1),(8-->4)-dilactam, Cyclic (3-->5)-ether

2.4 Create Date

2022-09-27

3 Chemical and Physical Properties

Molecular Formula	C₈₂H₁₁₀FN₁₄O₁₅+
Molecular Weight	1550.8 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	12
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	366
Heavy Atom Count	112
Formal Charge	1
Complexity	3240
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1