(6S,7R)-7-[[2-(diaminomethylidenecarbamoylamino)-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6S,7R)-7-[[2-(diaminomethylidenecarbamoylamino)-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(diaminomethylidenecarbamoylamino)-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54138327) has the molecular formula C18H20N6O6S and a molecular weight of 448.46 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(diaminomethylidenecarbamoylamino)-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6S,7R)-7-[[2-(diaminomethylidenecarbamoylamino)-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	54138327
Molecular Formula	C18H20N6O6S
Molecular Weight	448.46 g/mol
Exact Mass	448.12
IUPAC Name	(6S,7R)-7-[[2-(diaminomethylidenecarbamoylamino)-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(NC(=O)N=C(N)N)c3ccccc3)[C@@H]2SC1
InChI	InChI=1S/C18H20N6O6S/c1-30-9-7-31-15-11(14(26)24(15)12(9)16(27)28)21-13(25)10(8-5-3-2-4-6-8)22-18(29)23-17(19)20/h2-6,10-11,15H,7H2,1H3,(H,21,25)(H,27,28)(H5,19,20,22,23,29)/t10?,11-,15+/m1/s1
InChIKey	NZHIYSLORMTDHP-KLLUJYQVSA-N
XLogP	-0.95
TPSA	189.44 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.46
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (6S,7R)-7-[[2-(diaminomethylidenecarbamoylamino)-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54138327) is (6S,7R)-7-[[2-(diaminomethylidenecarbamoylamino)-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-7-[[2-(diaminomethylidenecarbamoylamino)-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(NC(=O)N=C(N)N)c3ccccc3)[C@@H]2SC1.

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

The InChIKey is NZHIYSLORMTDHP-KLLUJYQVSA-N. The full InChI is InChI=1S/C18H20N6O6S/c1-30-9-7-31-15-11(14(26)24(15)12(9)16(27)28)21-13(25)10(8-5-3-2-4-6-8)22-18(29)23-17(19)20/h2-6,10-11,15H,7H2,1H3,(H,21,25)(H,27,28)(H5,19,20,22,23,29)/t10?,11-,15+/m1/s1.

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

(6S,7R)-7-[[2-(diaminomethylidenecarbamoylamino)-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 448.46 g/mol, XLogP of -0.95, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(diaminomethylidenecarbamoylamino)-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54138327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).