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CID 46174126

PubChem CID
46174126
Structure
CID 46174126_small.png
Molecular Formula
Status
Non-live
Molecular Weight
534.6 g/mol
Dates
  • Create:
    2010-07-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46174126.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-ylidene)-2-nitrosoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

2.1.2 InChI

InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10,12,18,22,26H,1-4,6-7H2,(H2,21,24)(H,23,29)(H,32,33)/b8-5+,14-11+/t10-,12+,18+/m0/s1

2.1.3 InChIKey

LXLDMYXULSBRCX-VGRURYAJSA-N

2.1.4 SMILES

C1CNC[C@H]1N2CC/C(=C\C3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=C/5\NSC(=N5)N)/N=O)SC3)C(=O)O)/C2=O

2.2 Molecular Formula

C20H22N8O6S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
534.6 g/mol
Property Name
XLogP3-AA
Property Value
-3.7
Property Name
Hydrogen Bond Donor Count
Property Value
5
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
534.11037280 g/mol
Property Name
Monoisotopic Mass
Property Value
534.11037280 g/mol
Property Name
Topological Polar Surface Area
Property Value
249 A^2
Property Name
Heavy Atom Count
Property Value
36
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
1200
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
3
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
2
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS