(6R,7S)-3-(acetyloxymethyl)-7-[[2-(4-hydroxy-2-oxo-1-pyridinyl)-3-methoxy-3-oxopropanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H21N3O11S — CID 70625336

About (6R,7S)-3-(acetyloxymethyl)-7-[[2-(4-hydroxy-2-oxo-1-pyridinyl)-3-methoxy-3-oxopropanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-7-[[2-(4-hydroxy-2-oxo-1-pyridinyl)-3-methoxy-3-oxopropanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70625336) has the molecular formula C20H21N3O11S and a molecular weight of 511.47 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-7-[[2-(4-hydroxy-2-oxo-1-pyridinyl)-3-methoxy-3-oxopropanoyl]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-(4-hydroxy-2-oxo-1-pyridinyl)-3-methoxy-3-oxopropanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70625336
• Molecular Formula: C20H21N3O11S
• Molecular Weight: 511.47 g/mol
• Exact Mass: 511.09
• IUPAC Name: (6R,7S)-3-(acetyloxymethyl)-7-[[2-(4-hydroxy-2-oxo-1-pyridinyl)-3-methoxy-3-oxopropanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC(=O)C(C(=O)N[C@]1(OC)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21)n1ccc(O)cc1=O
• InChI: InChI=1S/C20H21N3O11S/c1-9(24)34-7-10-8-35-19-20(33-3,18(31)23(19)13(10)16(28)29)21-15(27)14(17(30)32-2)22-5-4-11(25)6-12(22)26/h4-6,14,19,25H,7-8H2,1-3H3,(H,21,27)(H,28,29)/t14?,19-,20+/m1/s1
• InChIKey: USTOSGJMMZWUKS-LCMMRXEZSA-N
• XLogP: -1.46
• TPSA: 190.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.47
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-[[2-(4-hydroxy-2-oxo-1-pyridinyl)-3-methoxy-3-oxopropanoyl]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-(4-hydroxy-2-oxo-1-pyridinyl)-3-methoxy-3-oxopropanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70625336) is (6R,7S)-3-(acetyloxymethyl)-7-[[2-(4-hydroxy-2-oxo-1-pyridinyl)-3-methoxy-3-oxopropanoyl]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-(4-hydroxy-2-oxo-1-pyridinyl)-3-methoxy-3-oxopropanoyl]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-(4-hydroxy-2-oxo-1-pyridinyl)-3-methoxy-3-oxopropanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC(=O)C(C(=O)N[C@]1(OC)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21)n1ccc(O)cc1=O.

What is the InChIKey of (6R,7S)-3-(acetyloxymethyl)-7-[[2-(4-hydroxy-2-oxo-1-pyridinyl)-3-methoxy-3-oxopropanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is USTOSGJMMZWUKS-LCMMRXEZSA-N. The full InChI is InChI=1S/C20H21N3O11S/c1-9(24)34-7-10-8-35-19-20(33-3,18(31)23(19)13(10)16(28)29)21-15(27)14(17(30)32-2)22-5-4-11(25)6-12(22)26/h4-6,14,19,25H,7-8H2,1-3H3,(H,21,27)(H,28,29)/t14?,19-,20+/m1/s1.

What are the key properties of (6R,7S)-3-(acetyloxymethyl)-7-[[2-(4-hydroxy-2-oxo-1-pyridinyl)-3-methoxy-3-oxopropanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-3-(acetyloxymethyl)-7-[[2-(4-hydroxy-2-oxo-1-pyridinyl)-3-methoxy-3-oxopropanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 511.47 g/mol, XLogP of -1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-(acetyloxymethyl)-7-[[2-(4-hydroxy-2-oxo-1-pyridinyl)-3-methoxy-3-oxopropanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70625336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).