(6R,7S)-3-(acetyloxymethyl)-7-[[2-(3-benzoyloxy-1,2-oxazol-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6R,7S)-3-(acetyloxymethyl)-7-[[2-(3-benzoyloxy-1,2-oxazol-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-7-[[2-(3-benzoyloxy-1,2-oxazol-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70571603) has the molecular formula C23H21N3O10S and a molecular weight of 531.50 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-7-[[2-(3-benzoyloxy-1,2-oxazol-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R,7S)-3-(acetyloxymethyl)-7-[[2-(3-benzoyloxy-1,2-oxazol-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	70571603
Molecular Formula	C23H21N3O10S
Molecular Weight	531.50 g/mol
Exact Mass	531.09
IUPAC Name	(6R,7S)-3-(acetyloxymethyl)-7-[[2-(3-benzoyloxy-1,2-oxazol-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CO[C@@]1(NC(=O)Cc2cc(OC(=O)c3ccccc3)no2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21
InChI	InChI=1S/C23H21N3O10S/c1-12(27)34-10-14-11-37-22-23(33-2,21(32)26(22)18(14)19(29)30)24-16(28)8-15-9-17(25-36-15)35-20(31)13-6-4-3-5-7-13/h3-7,9,22H,8,10-11H2,1-2H3,(H,24,28)(H,29,30)/t22-,23+/m1/s1
InChIKey	RWGAHDAEKNFLAT-PKTZIBPZSA-N
XLogP	0.71
TPSA	174.57 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.50
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-[[2-(3-benzoyloxy-1,2-oxazol-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70571603) is (6R,7S)-3-(acetyloxymethyl)-7-[[2-(3-benzoyloxy-1,2-oxazol-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-7-[[2-(3-benzoyloxy-1,2-oxazol-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)Cc2cc(OC(=O)c3ccccc3)no2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21.

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

The InChIKey is RWGAHDAEKNFLAT-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H21N3O10S/c1-12(27)34-10-14-11-37-22-23(33-2,21(32)26(22)18(14)19(29)30)24-16(28)8-15-9-17(25-36-15)35-20(31)13-6-4-3-5-7-13/h3-7,9,22H,8,10-11H2,1-2H3,(H,24,28)(H,29,30)/t22-,23+/m1/s1.

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

(6R,7S)-3-(acetyloxymethyl)-7-[[2-(3-benzoyloxy-1,2-oxazol-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 531.50 g/mol, XLogP of 0.71, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-(acetyloxymethyl)-7-[[2-(3-benzoyloxy-1,2-oxazol-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70571603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).