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Technical details about TIR-199, learn more about the structure, uses, toxicity, action, side effects and more

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2D Structure
Also known as:
Molecular Formula
C29H51N5O4
Molecular Weight
533.7  g/mol
InChI Key
TXNDCVCDINQHIX-UHFFFAOYSA-N

1 2D Structure

2D Structure

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 Weight 533.7 g/mol
Molecular Formula C29H51N5O4
XLogP35.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count4
Rotatable Bond Count15
Exact Mass533.39410513 g/mol
Monoisotopic Mass533.39410513 g/mol
Topological Polar Surface Area128 A^2
Heavy Atom Count38
Formal Charge0
Complexity781
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count2
Covalently Bonded Unit Count1
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