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748812-53-5

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Basic Information
CAS No.: 748812-53-5
Name: IRBESARTAN RELATED COMPOUND A (25 MG) (1-PENTANOYLAMINO-CYCLOPENTANECARBOXYLIC ACID [2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-AMIDE)
Molecular Structure:
Molecular Structure of 748812-53-5 (IRBESARTAN RELATED COMPOUND A (25 MG) (1-PENTANOYLAMINO-CYCLOPENTANECARBOXYLIC ACID [2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-AMIDE))
Formula: C25H30N6O2
Molecular Weight: 446.54
Synonyms: Irbesartan Related Compound A;
Density: 1.26
PSA: 119.64000
LogP: 5.44970
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Specification

The Irbesartan Related Compound A, with the CAS registry number 748812-53-5.It belongs to the product medicines and drugs.This chemical's molecular formula is C25H30N6O2 and molecular weight is 446.54. What's more,Its systematic name is 1-(Pentanoylamino)-N-{[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl}cyclopentanecarboxamide.

Physical properties about Irbesartan Related Compound A are: (1)ACD/LogP: 3.11±0.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.84; (4)ACD/LogD (pH 7.4): 1.14; (5)ACD/BCF (pH 5.5): 7.26; (6)ACD/BCF (pH 7.4): 1.45; (7)ACD/KOC (pH 5.5): 62.40; (8)ACD/KOC (pH 7.4): 12.44; (9)#H bond acceptors: 8; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Index of Refraction: 1.624; (13)Molar Refractivity: 124.6±0.4 cm3; (14)Molar Volume: 352.7±5.0 cm3; (15)Polarizability: 49.4±0.5×10-24 cm3; (16)Surface Tension: 67.3±5.0 dyne/cm; (17)Density: 1.3±0.1 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES:CCCCC(=O)NC1(CCCC1)C(=O)NCc2ccc(cc2)c3ccccc3c4[nH]nnn4;
(2)Std. InChI:InChI=1S/C25H30N6O2/c1-2-3-10-22(32)27-25(15-6-7-16-25)24(33)26-17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-28-30-31-29-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,26,33)(H,27,32)(H,28,29,30,31) ;
(3)Std. InChIKey:PAKGYCNZUGIDHV-UHFFFAOYSA-N;