TIR-199

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₂₉H₅₁N₅O₄

Molecular Weight

533.7 g/mol

InChI Key

TXNDCVCDINQHIX-UHFFFAOYSA-N

1 2D Structure

TIR-199

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(dodecylcarbamoylamino)-3-methyl-N-(5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl)butanamide

2.1.2 InChI

InChI=1S/C29H51N5O4/c1-5-6-7-8-9-10-11-12-13-15-21-31-29(38)34-26(22(2)3)28(37)33-24-17-14-16-20-30-25(35)19-18-23(4)32-27(24)36/h14,17-19,22-24,26H,5-13,15-16,20-21H2,1-4H3,(H,30,35)(H,32,36)(H,33,37)(H2,31,34,38)

2.1.3 InChI Key

TXNDCVCDINQHIX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCNC(=O)NC(C(C)C)C(=O)NC1C=CCCNC(=O)C=CC(NC1=O)C

2.1.5 Isomeric SMILES

CCCCCCCCCCCCNC(=O)NC(C(C)C)C(=O)NC1C=CCCNC(=O)C=CC(NC1=O)C

2.2 Create Date

2019-05-08

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₅₁N₅O₄
Molecular Weight	533.7 g/mol
XLogP3	5.9
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	15
Exact Mass	533.39410513 g/mol
Monoisotopic Mass	533.39410513 g/mol
Topological Polar Surface Area	128 A^2
Heavy Atom Count	38
Formal Charge	0
Complexity	781
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	2
Covalently Bonded Unit Count	1