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Chemistry

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Also known as: Schembl6881868, Akos015964611, Db-052620, Ft-0640265

Molecular Formula

C₂₈H₂₄N₂O₅S

Molecular Weight

500.6 g/mol

InChI Key

HJINVAQLVZRFTL-UHFFFAOYSA-N

1 2D Structure

HJINVAQLVZRFTL-UHFFFAOYSA-N

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzhydryl 3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2.1.2 InChI

InChI=1S/C28H24N2O5S/c31-21-17-36-27-23(29-22(32)16-18-10-4-1-5-11-18)26(33)30(27)24(21)28(34)35-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,23,25,27,31H,16-17H2,(H,29,32)

2.1.3 InChI Key

HJINVAQLVZRFTL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl6881868

2. Akos015964611

3. Db-052620

4. Ft-0640265

2.3 Create Date

2011-12-26

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₂₄N₂O₅S
Molecular Weight	500.6 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	500.14059304 g/mol
Monoisotopic Mass	500.14059304 g/mol
Topological Polar Surface Area	121 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	840
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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