Metabolite Dabigatran M486-2

Name

Dabigatran M486-2

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

KE5D5QJ3SP

CAS number

Not Available

Weight

Average: 485.548
Monoisotopic: 485.217537757

Chemical Formula

C₂₆H₂₇N₇O₃

InChI Key

YNXUXWCCKIZGCU-UHFFFAOYSA-N

InChI

InChI=1S/C26H27N7O3/c1-32-21-11-8-18(26(35)33(14-12-24(34)36-2)22-5-3-4-13-29-22)15-20(21)31-23(32)16-30-19-9-6-17(7-10-19)25(27)28/h3-11,13,15,30H,12,14,16H2,1-2H3,(H3,27,28)

IUPAC Name

methyl 3-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoate

SMILES

COC(=O)CCN(C(=O)C1=CC2=C(C=C1)N(C)C(CNC1=CC=C(C=C1)C(N)=N)=N2)C1=NC=CC=C1

Reactions

Dabigatran etexilate

BIBR0951/M2
- BIBR0951/M2
  
  Dabigatran

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0000900000-a4269110e0cfe226b3c1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gx0-0017900000-d8e37bc5da298103e775
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0013900000-ce7d2bed4e798da7d15b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-1119200000-cd84f38fd1bcb8833513
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05nv-1966500000-61d55a8d60e6a29371fa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9115400000-eec66486de17f71bd8e5

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	206.54778	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.94334	predicted	DeepCCS 1.0 (2019)
[M+Na]+	214.85587	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 62921013

Predicted Properties

Property	Value	Source
Water Solubility	0.0626 mg/mL	ALOGPS
logP	2.69	ALOGPS
logP	1.87	Chemaxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	18.16	Chemaxon
pKa (Strongest Basic)	12.52	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	139.22 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	148.03 m³·mol^-1	Chemaxon
Polarizability	53.96 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Dabigatran M486-2

Structure for Dabigatran M486-2

Collision Cross Sections (CCS)