(6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H19N3O4S — CID 90679632

IUPAC(6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccncc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3)CS[C@H]12
InChIInChI=1S/C21H19N3O4S/c25-16(11-14-6-8-22-9-7-14)23-17-19(26)24-18(21(27)28)15(12-29-20(17)24)10-13-4-2-1-3-5-13/h1-9,17,20H,10-12H2,(H,23,25)(H,27,28)/t17-,20-/m1/s1
InChIKeyFZEITPFZGJFYNA-YLJYHZDGSA-N
MW409.47 g/mol
LogP1.61
Rot. Bonds6

About (6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90679632) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is (6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID90679632
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name(6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccncc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3)CS[C@H]12
InChIInChI=1S/C21H19N3O4S/c25-16(11-14-6-8-22-9-7-14)23-17-19(26)24-18(21(27)28)15(12-29-20(17)24)10-13-4-2-1-3-5-13/h1-9,17,20H,10-12H2,(H,23,25)(H,27,28)/t17-,20-/m1/s1
InChIKeyFZEITPFZGJFYNA-YLJYHZDGSA-N
XLogP1.61
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90679632) is (6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccncc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3)CS[C@H]12.
What is the InChIKey of (6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is FZEITPFZGJFYNA-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H19N3O4S/c25-16(11-14-6-8-22-9-7-14)23-17-19(26)24-18(21(27)28)15(12-29-20(17)24)10-13-4-2-1-3-5-13/h1-9,17,20H,10-12H2,(H,23,25)(H,27,28)/t17-,20-/m1/s1.
What are the key properties of (6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 409.47 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-benzyl-8-oxo-7-[(2-pyridin-4-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90679632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).