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Chemistry

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Also known as: Mdl-101628, Mdl 101628, Mdl-101,628, 142589-11-5, Pyrido(2,1-a)(2)benzazepine-4-carboxylic acid, 1,2,3,4,6,7,8,12b-octahydro-7-(((2r)-2-mercapto-1-oxo-3-phenylpropyl)amino)-6-oxo-, (4s,7s,12br)-

Molecular Formula

C₂₄H₂₆N₂O₄S

Molecular Weight

438.5 g/mol

InChI Key

RIWRWPXUDHZKIO-JSXRDJHFSA-N

1 2D Structure

MDL-101

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S,7S,12bR)-6-oxo-7-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid

2.1.2 InChI

InChI=1S/C24H26N2O4S/c27-22(21(31)13-15-7-2-1-3-8-15)25-18-14-16-9-4-5-10-17(16)19-11-6-12-20(24(29)30)26(19)23(18)28/h1-5,7-10,18-21,31H,6,11-14H2,(H,25,27)(H,29,30)/t18-,19+,20-,21+/m0/s1

2.1.3 InChI Key

RIWRWPXUDHZKIO-JSXRDJHFSA-N

2.1.4 Canonical SMILES

C1CC2C3=CC=CC=C3CC(C(=O)N2C(C1)C(=O)O)NC(=O)C(CC4=CC=CC=C4)S

2.1.5 Isomeric SMILES

C1C[C@@H]2C3=CC=CC=C3C[C@@H](C(=O)N2[C@@H](C1)C(=O)O)NC(=O)[C@@H](CC4=CC=CC=C4)S

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Mdl 100,173

2. Mdl 100173

3. Mdl 101,628

4. Mdl 101628

5. Mdl-100,173

6. Mdl-100173

7. Mdl-101,628

8. Mdl-101628

2.2.2 Depositor-Supplied Synonyms

1. Mdl-101628

2. Mdl 101628

3. Mdl-101,628

4. 142589-11-5

5. Pyrido(2,1-a)(2)benzazepine-4-carboxylic Acid, 1,2,3,4,6,7,8,12b-octahydro-7-(((2r)-2-mercapto-1-oxo-3-phenylpropyl)amino)-6-oxo-, (4s,7s,12br)-

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₆N₂O₄S
Molecular Weight	438.5 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	438.16132849 g/mol
Monoisotopic Mass	438.16132849 g/mol
Topological Polar Surface Area	87.7 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	681
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1