Metabolite Valeryl-4-hydroxyvalsartan

Name

Valeryl-4-hydroxyvalsartan

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

External IDs

CGP-71580

UNII

N891C54AXX

CAS number

188259-69-0

Weight

Average: 451.5182
Monoisotopic: 451.221954441

Chemical Formula

C₂₄H₂₉N₅O₄

InChI Key

ICSQZMPILLPFKC-XLDIYJRPSA-N

InChI

InChI=1S/C24H29N5O4/c1-15(2)22(24(32)33)29(21(31)13-8-16(3)30)14-17-9-11-18(12-10-17)19-6-4-5-7-20(19)23-25-27-28-26-23/h4-7,9-12,15-16,22,30H,8,13-14H2,1-3H3,(H,32,33)(H,25,26,27,28)/t16?,22-/m0/s1

IUPAC Name

(2S)-2-(4-hydroxy-N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)-3-methylbutanoic acid

SMILES

[H]C(C)(O)CCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@]([H])(C(C)C)C(O)=O

Reactions

Valsartan

Valeryl-4-hydroxyvalsartan

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-000i-4192300000-95389c126057ce193ac5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ue9-0039400000-bcd567585ea13de823a1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9001100000-3c4baafb1d933cdd15c2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0049200000-0c419fbb4d9aa09bf87e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-3219300000-250c181d7f5880060120
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fe0-0092100000-6ae5fe32051df0cd8de2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00os-1491000000-6eaf2175f046f3b87cf3

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	227.5138971	predicted	DarkChem Lite v0.1.0
[M-H]-	202.06966	predicted	DeepCCS 1.0 (2019)
[M+H]+	227.8525971	predicted	DarkChem Lite v0.1.0
[M+H]+	204.46521	predicted	DeepCCS 1.0 (2019)
[M+Na]+	228.1105971	predicted	DarkChem Lite v0.1.0
[M+Na]+	211.38643	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0013848
ChemSpider: 8087298
ChEBI: 165851

Predicted Properties

Property	Value	Source
Water Solubility	0.0482 mg/mL	ALOGPS
logP	2.75	ALOGPS
logP	3.85	Chemaxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.23	Chemaxon
pKa (Strongest Basic)	-0.66	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	132.3 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	136.52 m³·mol^-1	Chemaxon
Polarizability	47.53 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Valeryl-4-hydroxyvalsartan

Structure for Valeryl-4-hydroxyvalsartan

Collision Cross Sections (CCS)