Metabolite Irbesartan derivative M8

Name
Irbesartan derivative M8
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 605.6615
Monoisotopic: 605.272372568
Chemical Formula
C31H37N6O7
InChI Key
ARJSNKJRZKPXJE-NLMMERCGSA-N
InChI
InChI=1S/C31H37N6O7/c1-2-3-10-22-32-31(15-6-7-16-31)30(43)36(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)27-33-35-37(34-27)28-25(40)23(38)24(39)26(44-28)29(41)42/h4-5,8-9,11-14,23-26,28,38-40H,2-3,6-7,10,15-17H2,1H3,(H,41,42)(H,33,34,35)/t23-,24-,25+,26-,28+/m0/s1
IUPAC Name
(2S,3S,4S,5R,6R)-6-{5-[4'-({2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl}methyl)-[1,1'-biphenyl]-2-yl]-3H-1,2lambda4,3,4-tetrazol-2-yl}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN[N](=N1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-225.47838
predicted
DeepCCS 1.0 (2019)
[M+H]+227.29654
predicted
DeepCCS 1.0 (2019)
[M+Na]+233.30533
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0618 mg/mLALOGPS
logP3.08ALOGPS
logS-4ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area195.85 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity168.43 m3·mol-1Chemaxon
Polarizability63.11 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon