AG003876

195733-43-8 | 3-Pyrrolidinecarboxylicacid,4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-,hydrochloride (1:1), (2R,3R,4S)-

AG003876

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CAS Number	195733-43-8
Catalog Number	AG003876(AGN-PC-0QNWNT)
Chemical Name	3-Pyrrolidinecarboxylicacid,4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-,hydrochloride (1:1), (2R,3R,4S)-
IUPAC Name	(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
InChI	InChI=1S/C29H38N2O6.ClH/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20;/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34);1H/t23-,27-,28+;/m1./s1
InChI Key	IJFUJIFSUKPWCZ-SQMFDTLJSA-N
MDL Number	MFCD00191339
Molecular Formula	C29H39ClN2O6
Molecular Weight	547.0828
SMILES	CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2)CCCC.Cl
UNII	E4G31X93ZA
Synonyms	(11C)ABT-627, 2-(4-methoxyphenyl)-4-(1,3-benzodioxol-5-yl)-1-(((dibutylamino)carbonyl)methyl)pyrrolidine-3-carboxylic acid, A 127722, A 127722.5, A 147627, A-127722, A-127722.5, A-147627, A127722, A127722.5, A147627, ABT 627, ABT-627, ABT627, atrasentan, Atrasentan Hydrochloride, Xinlay, Atrasentan hydrochloride, 195733-43-8, Atrasentan HCl, Atrasentan (hydrochloride), UNII-E4G31X93ZA, Abbott 147627, Atrasentan hydrochloride [USAN], E4G31X93ZA, ABBOT-147627, A 147627.1, A-147627.1, Atrasentan hydrochloride (USAN), (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid hydrochloride, 3-Pyrrolidinecarboxylicacid,4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-,hydrochloride (1:1), (2R,3R,4S)-, D03009, AC1L4M3I, AC1Q3E6T, (2r,3r,4s)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid hydrochloride(1:1), CHEMBL2106068, CTK4E1845, DTXSID20173240, IJFUJIFSUKPWCZ-SQMFDTLJSA-N, HY-15403A, CS-1373, AN-30228, Atrasentan hydrochloride, >=98% (HPLC), A3201, W-5571, 733A438, ABT-627;ABT627;ABT 627;Abbott 147627, (2r,3r,4s)-(+)-2-(4-methoxyphenyl)-4-(1,3-benzodioxol-5-yl)-1-(n,n-di(n-butyl)aminocarbonylmethyl)-pyrrolidine-3-carboxylic acid hydrochloride salt, (2R,3R,4S)-1-((Dibutylcarbamoyl)methyl)-2-(p-methoxyphenyl)-4-(3,4-(methylenedioxy)phenyl)-3-pyrrolidinecarboxylic acid, monohydrochloride, (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid hydrochloride, 3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)-, monohydrochloride, (2R,3R,4S)-, 3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)-, monohydrochloride, (2R-(2alpha,3beta,4alpha)), C29H38N2O6.ClH, ABT-627, KST-1A2838, KST-1A2839, C29-H38-N2-O6.Cl-H, AR-1A2890, AR-1A2891, CID159595, 195733-43-8 (HCl), A-127722, 2242-65-1, 22427-00-5,

Complexity	734
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	546.25g/mol
Formal Charge	0
Heavy Atom Count	38
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	547.089g/mol
Monoisotopic Mass	546.25g/mol
Rotatable Bond Count	12
Topological Polar Surface Area	88.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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