Metabolite BIBR1087/M1

Name

BIBR1087/M1

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

441X78E2Z0

CAS number

Not Available

Weight

Average: 599.692
Monoisotopic: 599.285617319

Chemical Formula

C₃₂H₃₇N₇O₅

InChI Key

UGEWTLXHMYKLCO-UHFFFAOYSA-N

InChI

InChI=1S/C32H37N7O5/c1-3-4-5-8-19-44-32(43)37-30(33)22-10-13-24(14-11-22)35-21-28-36-25-20-23(12-15-26(25)38(28)2)31(42)39(18-16-29(40)41)27-9-6-7-17-34-27/h6-7,9-15,17,20,35H,3-5,8,16,18-19,21H2,1-2H3,(H,40,41)(H2,33,37,43)

IUPAC Name

3-{1-[2-({[4-({[(hexyloxy)carbonyl]amino}methanimidoyl)phenyl]amino}methyl)-1-methyl-1H-1,3-benzodiazol-5-yl]-N-(pyridin-2-yl)formamido}propanoic acid

SMILES

CCCCCCOC(=O)NC(=N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(O)=O)C3=NC=CC=C3)N2C)C=C1

Reactions

Dabigatran etexilate

BIBR1087/M1
- BIBR1087/M1
  
  Dabigatran
- BIBR1087/M1
  
  Dabigatran M630
  - Dabigatran M630
    
    Dabigatran M602
    - Dabigatran M602
      
      Dabigatran M574

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0000349000-a2d5a61db4e0d4632d15
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fmi-0100930000-bcd5e119c108f18ef589
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pi1-0001920000-35698fcae24e91e5e3c6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00b9-0000900000-db5c4ffd0225d0cd0351
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-2429400000-805103a242ef8b998db9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dj-1004920000-738fa849f7d8c05a82a8

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	278.580616	predicted	DarkChem Lite v0.1.0
[M-H]-	243.77562	predicted	DeepCCS 1.0 (2019)
[M+H]+	278.351916	predicted	DarkChem Lite v0.1.0
[M+H]+	245.60048	predicted	DeepCCS 1.0 (2019)
[M+Na]+	278.797116	predicted	DarkChem Lite v0.1.0
[M+Na]+	251.20706	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8465758
ZINC: ZINC000077287071

Predicted Properties

Property	Value	Source
Water Solubility	0.022 mg/mL	ALOGPS
logP	4.61	ALOGPS
logP	3.71	Chemaxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.55	Chemaxon
pKa (Strongest Basic)	4.14	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	162.53 Å²	Chemaxon
Rotatable Bond Count	15	Chemaxon
Refractivity	177.4 m³·mol^-1	Chemaxon
Polarizability	67.12 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite BIBR1087/M1

Structure for BIBR1087/M1

Collision Cross Sections (CCS)