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Chemistry

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Also known as: 31855-75-1, (2s)-2,6-diaminohexanoic acid;(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, Pre-pen (tn), Benzylpenicilloyl polylysine (usp), D03095

Molecular Formula

C₂₂H₃₂N₄O₆S

Molecular Weight

480.6 g/mol

InChI Key

BBCCQANBCHACAE-TUTYNZERSA-N

1 2D Structure

Benzylpenicilloyl G Polylysine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2,6-diaminohexanoic acid;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

2.1.2 InChI

InChI=1S/C16H18N2O4S.C6H14N2O2/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;7-4-2-1-3-5(8)6(9)10/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5H,1-4,7-8H2,(H,9,10)/t11-,12+,14-;5-/m10/s1

2.1.3 InChI Key

BBCCQANBCHACAE-TUTYNZERSA-N

2.1.4 Canonical SMILES

CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.C(CCN)CC(C(=O)O)N

2.1.5 Isomeric SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.C(CCN)C[C@@H](C(=O)O)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Benzylpenicilloyl G Polylysine

2. Benzylpenicilloyl-g-polylysine

2.2.2 Depositor-Supplied Synonyms

1. 31855-75-1

2. (2s)-2,6-diaminohexanoic Acid;(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid

3. Pre-pen (tn)

4. Benzylpenicilloyl Polylysine (usp)

5. D03095

2.3 Create Date

2008-02-08

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₂N₄O₆S
Molecular Weight	480.6 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	480.20425593 g/mol
Monoisotopic Mass	480.20425593 g/mol
Topological Polar Surface Area	201 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	636
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	2