1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-2-methylpropan-1-ol;(3S)-3-[6-(difluoromethoxy)pyridin-3-yl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

2.1.2 InChI

InChI=1S/C23H27F2N5O4.C4H11NO/c24-22(25)34-19-8-6-16(14-27-19)18(13-20(31)32)30-12-11-29(23(30)33)10-2-4-17-7-5-15-3-1-9-26-21(15)28-17;1-4(2,5)3-6/h5-8,14,18,22H,1-4,9-13H2,(H,26,28)(H,31,32);6H,3,5H2,1-2H3/t18-;/m0./s1

2.1.3 InChI Key

JXIBMMTVMVUJOQ-FERBBOLQSA-N

2.1.4 Canonical SMILES

CC(C)(CO)N.C1CC2=C(NC1)N=C(C=C2)CCCN3CCN(C3=O)C(CC(=O)O)C4=CN=C(C=C4)OC(F)F

2.1.5 Isomeric SMILES

CC(C)(CO)N.C1CC2=C(NC1)N=C(C=C2)CCCN3CCN(C3=O)[C@@H](CC(=O)O)C4=CN=C(C=C4)OC(F)F

2.2 Other Identifiers

2.2.1 UNII

07GC9H6E6F

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ott166

2. Ott-166

3. Sf-0166

4. 1-hydroxy-2-methylpropan-2-aminium (s)-3-(6-(difluoromethoxy)pyridin-3-yl)-3-(oxo-2-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoate

2.4 Create Date

2019-11-19

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₈F₂N₆O₅
Molecular Weight	564.6 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	11
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	154
Heavy Atom Count	40
Formal Charge	0
Complexity	745
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

OTT166

OTT166

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