CAS 442847-66-7

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Also known as: 442847-66-7, Thienamycin p-nitrobenzylester hydrochloride, Thienamycin p-nitrobenzyl ester with n-methylpyrrolidinone, Thienamycin p-nitrobenzyl ester, n-methylpyrrolidinone hcl, (4-nitrophenyl)methyl (5r,6s)-3-[(2-aminoethyl)sulfanyl]-6-[(1r)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate 1-methylpyrrolidin-2-one hydrochloride, Akos025402088

Molecular Formula

C₂₃H₃₁ClN₄O₇S

Molecular Weight

543.0 g/mol

InChI Key

RISUKBNXUNVOJK-OSSMXLPMSA-N

1 2D Structure

CAS 442847-66-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-methylpyrrolidin-2-one;(4-nitrophenyl)methyl (5R,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrochloride

2.1.2 InChI

InChI=1S/C18H21N3O6S.C5H9NO.ClH/c1-10(22)15-13-8-14(28-7-6-19)16(20(13)17(15)23)18(24)27-9-11-2-4-12(5-3-11)21(25)26;1-6-4-2-3-5(6)7;/h2-5,10,13,15,22H,6-9,19H2,1H3;2-4H2,1H3;1H/t10-,13-,15-;;/m1../s1

2.1.3 InChI Key

RISUKBNXUNVOJK-OSSMXLPMSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 442847-66-7

2. Thienamycin P-nitrobenzylester Hydrochloride

3. Thienamycin P-nitrobenzyl Ester With N-methylpyrrolidinone

4. Thienamycin P-nitrobenzyl Ester, N-methylpyrrolidinone Hcl

5. (4-nitrophenyl)methyl (5r,6s)-3-[(2-aminoethyl)sulfanyl]-6-[(1r)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate 1-methylpyrrolidin-2-one Hydrochloride

6. Akos025402088

7. Ac-4679

8. 1-methylpyrrolidin-2-one;(4-nitrophenyl)methyl (5r,6s)-3-(2-aminoethylsulfanyl)-6-[(1r)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrochloride

9. 4-nitrobenzyl (5r,6s)-3-((2-aminoethyl)thio)-6-((r)-1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate--1-methylpyrrolidin-2-one

10. 4-nitrobenzyl (5r,6s)-3-((2-aminoethyl)thio)-6-((r)-1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate--1-methylpyrrolidin-2-one Hydrochloride

2.3 Create Date

2011-11-16

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₁ClN₄O₇S
Molecular Weight	543.0 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	184
Heavy Atom Count	36
Formal Charge	0
Complexity	761
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3