AG0055W0

81938-43-4 | (4S)-N-[3-(benzoylsulfanyl)-2(S)-methylpropionyl]-4-(phenylsulfanyl)-L-proline calcium salt

AG0055W0

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CAS Number	81938-43-4
Catalog Number	AG0055W0(AGN-PC-0UL33F)
Chemical Name	(4S)-N-[3-(benzoylsulfanyl)-2(S)-methylpropionyl]-4-(phenylsulfanyl)-L-proline calcium salt
IUPAC Name	calcium;(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylate
InChI	InChI=1S/2C22H23NO4S2.Ca/c2*1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17;/h2*2-11,15,18-19H,12-14H2,1H3,(H,25,26);/q;;+2/p-2/t2*15-,18+,19+;/m11./s1
InChI Key	NSYUKKYYVFVMST-LETVYOFWSA-L
MDL Number	MFCD11858294
Molecular Formula	C44H44CaN2O8S4
Molecular Weight	897.1668
SMILES	O=C(N1C[C@H](C[C@H]1C(=O)[O-])Sc1ccccc1)[C@@H](CSC(=O)c1ccccc1)C.O=C(N1C[C@H](C[C@H]1C(=O)[O-])Sc1ccccc1)[C@@H](CSC(=O)c1ccccc1)C.[Ca+2]
UNII	88ZQ329PU2
Synonyms	SQ 26900, SQ 26991, SQ-26900, SQ-26991, Zofenil, zofenopril, zofenopril, calcium salt, (1(R*),2alpha,4alpha)-isomer, Zofil, ZOFENOPRIL CALCIUM, 81938-43-4, Zoprace, UNII-88ZQ329PU2, Zofenopril calcium [USAN], CHEBI:82600, 88ZQ329PU2, SQ 26991, Zofenopril calcium (USAN), Zofenopril Calcium Salt, SO-26991, SQ-26991, zofenopril-calcium, Zoprace (TN), Zofenopril (calcium), (4S)-1-[(2S)-3-(benzoylthio)-2-methyl-1-oxopropyl]-4-(phenylthio)-L-proline calcium salt, AC1MHW4U, NCGC00182038-01, DSSTox_CID_28551, DSSTox_RID_82823, DSSTox_GSID_48625, SCHEMBL641349, CHEMBL2105776, DTXSID1048625, CTK8E9984, 2(C22H22NO4S2).Ca, Tox21_112966, MFCD08704648, AKOS015840019, AKOS015967030, AC-4336, RP18115, SQ26991, (4S)-N-((S)-3-Mercapto-2-methylpropionyl)-4-(phenylthio)-L-proline benzoate (ester), calcium salt, AN-12080, BC220574, H676, SC-21187, CAS-81938-43-4, TC-070916, Zofenopril calcium, >98% (HPLC), powder, D03767, C-23572, Q-101025, Bis[1-[(S)-3-(benzoylthio)-2-methyl-1-oxopropyl]-4alpha-(phenylthio)-L-proline] calcium salt, calcium (2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methyl-propanoyl]-4-phenylsulfanyl-pyrrolidine-2-carboxylate, calcium (2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylate, calcium bis[(2S,4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylate], L-Proline, 1-(3-(benzoylthio)-2-methyl-1-oxopropyl)-4-(phenylthio)-, calcium salt, (1(R*),2alpha,4alpha)-, C44H44CaN2O8S4, C44-H44-Ca-N2-O8-S4, CID3033690, CS-O-02609, A12769,

Complexity	582
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	3
Defined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Exact Mass	896.161g/mol
Formal Charge	0
Heavy Atom Count	59
Hydrogen Bond Acceptor Count	12
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	897.16g/mol
Monoisotopic Mass	896.161g/mol
Rotatable Bond Count	14
Topological Polar Surface Area	256A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	9
Hazard statements	H410
Packing Group	Ⅲ
Precautionary statements	P273-P501
UN Code	UN 3077

Certificate of Analysis

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