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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Mk-793, Schembl120772, Chembl1200805

Molecular Formula

C₂₆H₃₂N₂O₉S

Molecular Weight

548.6 g/mol

InChI Key

IUSFTUWHKCSCDY-BHDTVMLSSA-N

1 2D Structure

Diltiazem Malate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;2-hydroxybutanedioic acid

2.1.2 InChI

InChI=1S/C22H26N2O4S.C4H6O5/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;5-2(4(8)9)1-3(6)7/h5-12,20-21H,13-14H2,1-4H3;2,5H,1H2,(H,6,7)(H,8,9)/t20-,21+;/m1./s1

2.1.3 InChI Key

IUSFTUWHKCSCDY-BHDTVMLSSA-N

2.1.4 Canonical SMILES

CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.C(C(C(=O)O)O)C(=O)O

2.1.5 Isomeric SMILES

CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.C(C(C(=O)O)O)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Mk-793

2. Schembl120772

3. Chembl1200805

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₂N₂O₉S
Molecular Weight	548.6 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	10
Exact Mass	548.18285178 g/mol
Monoisotopic Mass	548.18285178 g/mol
Topological Polar Surface Area	179 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	694
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2