AG01CCL0

110221-44-8 | Temocapril hydrochloride

AG01CCL0

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CAS Number	110221-44-8
Catalog Number	AG01CCL0(AGN-PC-07A274)
Chemical Name	Temocapril hydrochloride
IUPAC Name	2-[(2S,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid;hydrochloride
InChI	InChI=1S/C23H28N2O5S2.ClH/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27;/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27);1H/t17-,18-,20-;/m0./s1
InChI Key	XDDQNOKKZKHBIX-ASBZXGSUSA-N
MDL Number	MFCD00933433
Molecular Formula	C23H29ClN2O5S2
Molecular Weight	513.0698
SMILES	CCOC([C@@H](NC1CS[C@H](C2=CC=CS2)CN(CC(O)=O)C1=O)CCC3=CC=CC=C3)=O.Cl
UNII	8G820I95VP
Synonyms	alpha-((2S,6R)-6-((1S)-1-ethoxycarbonyl-3-phenylpropyl)amino-5-oxo-2-(2-thienyl)perhydro-1,4-thiazepin-4-yl)acetic acid.HCl, CS 622, CS-622, CS622, temocapril, temocapril hydrochloride, temocapril hydrochloride, Temocapril HCl, 110221-44-8, CS-622, Acecol, Temocapril (hydrochloride), UNII-8G820I95VP, 8G820I95VP, NCGC00181345-01, CS 622, DSSTox_CID_26914, DSSTox_RID_82012, DSSTox_GSID_46914, Temocapril hydrochloride [USAN:JAN], (+)-(2S,6R)-6-{[(1S)-1-Ethoxycarbonyl-3-phenylpropyl]amino}tetrahydro-5-oxo-2-(2-thienyl)-1,4-thiazepine-4(5H)-acetic acid, 2-((2S,6R)-6-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-, 2-((2S,6R)-6-(((S)-1-ETHOXY-1-OXO-4-PHENYLBUTAN-2-YL)AMINO)-5-OXO-2-(THIOPHEN-2-YL)-1,4-THIAZEPAN-4-YL)ACETIC ACID HYDROCHLORIDE, Acecol (TN), CAS-110221-44-8, 111902-57-9, (+)-(2S,6R)-6-(((1S)-1-Carboxy-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-1,4-thiazepine-4(5H)-acetic acid, 6-ethyl ester, monohydrochloride, AC1L9FDF, CS-622 HCl, SCHEMBL121391, CHEMBL2104499, DTXSID7046914, CHEBI:32190, BH005, (2S,6R)-6-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]tetrahydro-5-oxo-2-(2-thienyl)-1,4-thiazepine-4(5H)-acetic acid hydrochloride, 1,4-Thiazepine-4-(5H)-acetic acid, 6-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-, monohydrochloride, (2S-(2alpha,6beta(R*)))-, ACT08758, HY-B0384, Tox21_112803, AC-757, FC0005, s2099, AKOS015895256, Tox21_112803_1, API0000848, CS-2456, MB01591, RS-5142, Temocapril hydrochloride (JP17/USAN), NCGC00263583-01, BC222567, BR-72870, TL8000319, FT-0652480, SW219451-1, D01119, 221T448, Q-102513, (+)-[(2S,6R)-6-[[(S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-5-oxo-2-(2-thienyl)perhydro-1,4-thiazepin-4-yl]acetic acid hydrochloride, 2-((2S,6R)-6-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-yl)acetic acid hydrochloride, 2-[(2S,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid hydrochloride, Temocapril, D02DSZ, C23H28N2O5S2.ClH, CS622, CID443873, CB11804, C23-H28-N2-O5-S2.Cl-H, C055603, 1,4-Thiazepine-4(5H)-acetic acid, 6-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-, monohydrochloride, (2S-(2alpha,6beta(R*)))-, alpha-((2S,6R)-6-((1S)-1-ethoxycarbonyl-3-phenylpropyl)amino-5-oxo-2-(2-thienyl)perhydro-1,4-thiazepin-4-yl)acetic acid.HCl,

Complexity	644
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	512.121g/mol
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	513.064g/mol
Monoisotopic Mass	512.121g/mol
Rotatable Bond Count	11
Topological Polar Surface Area	150A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number