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Also known as: Lubabegron fumarate [usan], Lubabegron hemifumarate, 391926-19-5, Ly591281, Ly-591281, 35441865uu

Molecular Formula

C₆₂H₆₂N₆O₁₀S₂

Molecular Weight

1115.3 g/mol

InChI Key

MEEKSPBNXICJNQ-CXUXXADZSA-N

FDA UNII

35441865UU

1 2D Structure

Lubabegron fumarate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-but-2-enedioic acid;2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile

2.1.2 InChI

InChI=1S/2C29H29N3O3S.C4H4O4/c2*1-29(2,17-21-11-13-24(14-12-21)35-28-22(18-30)7-5-15-31-28)32-19-23(33)20-34-26-9-4-3-8-25(26)27-10-6-16-36-27;5-3(6)1-2-4(7)8/h2*3-16,23,32-33H,17,19-20H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*23-;/m00./s1

2.1.3 InChI Key

MEEKSPBNXICJNQ-CXUXXADZSA-N

2.1.4 Canonical SMILES

CC(C)(CC1=CC=C(C=C1)OC2=C(C=CC=N2)C#N)NCC(COC3=CC=CC=C3C4=CC=CS4)O.CC(C)(CC1=CC=C(C=C1)OC2=C(C=CC=N2)C#N)NCC(COC3=CC=CC=C3C4=CC=CS4)O.C(=CC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

CC(C)(CC1=CC=C(C=C1)OC2=C(C=CC=N2)C#N)NC[C@@H](COC3=CC=CC=C3C4=CC=CS4)O.CC(C)(CC1=CC=C(C=C1)OC2=C(C=CC=N2)C#N)NC[C@@H](COC3=CC=CC=C3C4=CC=CS4)O.C(=C/C(=O)O)\C(=O)O

2.2 Other Identifiers

2.2.1 UNII

35441865UU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Lubabegron Fumarate [usan]

2. Lubabegron Hemifumarate

3. 391926-19-5

4. Ly591281

5. Ly-591281

6. 35441865uu

7. Lubabegron Fumarate (usan)

8. Unii-35441865uu

9. Chembl2364616

10. D10645

11. Q27256417

12. 3-pyridinecarbonitrile, 2-(4-(2-(((2s)-2-hydroxy-3-(2-(2-thienyl)phenoxy)propyl)amino)-2-methylpropyl)phenoxy)-, (2e)-2-butenedioate (2:1) (salt)

13. Bis(2-(4-(2-(((2s)-2-hydroxy-3-(2-(thiophen-2-yl)phenoxy)propyl(amino)-2-methylpropyl)phenoxy(pyridine-3-carbonitrile) (2e)-but-2-enedioate

2.4 Create Date

2013-07-08

3 Chemical and Physical Properties

Molecular Formula	C₆₂H₆₂N₆O₁₀S₂
Molecular Weight	1115.3 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	24
Exact Mass	1114.39688454 g/mol
Monoisotopic Mass	1114.39688454 g/mol
Topological Polar Surface Area	306 Å²
Heavy Atom Count	80
Formal Charge	0
Complexity	824
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3