(6R,7R)-3-(carbamoyloxymethyl)-7-(5-carboxypentanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6R,7R)-3-(carbamoyloxymethyl)-7-(5-carboxypentanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(carbamoyloxymethyl)-7-(5-carboxypentanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 11281052) has the molecular formula C15H19N3O8S and a molecular weight of 401.40 g/mol. Its IUPAC name is (6R,7R)-3-(carbamoyloxymethyl)-7-(5-carboxypentanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R,7R)-3-(carbamoyloxymethyl)-7-(5-carboxypentanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	11281052
Molecular Formula	C15H19N3O8S
Molecular Weight	401.40 g/mol
Exact Mass	401.09
IUPAC Name	(6R,7R)-3-(carbamoyloxymethyl)-7-(5-carboxypentanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	NC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCCC(=O)O)[C@H]2SC1
InChI	InChI=1S/C15H19N3O8S/c16-15(25)26-5-7-6-27-13-10(12(22)18(13)11(7)14(23)24)17-8(19)3-1-2-4-9(20)21/h10,13H,1-6H2,(H2,16,25)(H,17,19)(H,20,21)(H,23,24)/t10-,13-/m1/s1
InChIKey	QJQDUUFCHIIVGT-ZWNOBZJWSA-N
XLogP	-0.53
TPSA	176.33 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.40
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(carbamoyloxymethyl)-7-(5-carboxypentanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(carbamoyloxymethyl)-7-(5-carboxypentanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 11281052) is (6R,7R)-3-(carbamoyloxymethyl)-7-(5-carboxypentanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(carbamoyloxymethyl)-7-(5-carboxypentanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(carbamoyloxymethyl)-7-(5-carboxypentanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCCC(=O)O)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(carbamoyloxymethyl)-7-(5-carboxypentanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QJQDUUFCHIIVGT-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H19N3O8S/c16-15(25)26-5-7-6-27-13-10(12(22)18(13)11(7)14(23)24)17-8(19)3-1-2-4-9(20)21/h10,13H,1-6H2,(H2,16,25)(H,17,19)(H,20,21)(H,23,24)/t10-,13-/m1/s1.

What are the key properties of (6R,7R)-3-(carbamoyloxymethyl)-7-(5-carboxypentanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(carbamoyloxymethyl)-7-(5-carboxypentanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 401.40 g/mol, XLogP of -0.53, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(carbamoyloxymethyl)-7-(5-carboxypentanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 11281052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).