(6S,7S)-3-(carbamoyloxymethyl)-7-methoxy-4,4-bis(methoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H25N3O9S2 — CID 70628512

About (6S,7S)-3-(carbamoyloxymethyl)-7-methoxy-4,4-bis(methoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-3-(carbamoyloxymethyl)-7-methoxy-4,4-bis(methoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70628512) has the molecular formula C20H25N3O9S2 and a molecular weight of 515.57 g/mol. Its IUPAC name is (6S,7S)-3-(carbamoyloxymethyl)-7-methoxy-4,4-bis(methoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-3-(carbamoyloxymethyl)-7-methoxy-4,4-bis(methoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70628512
• Molecular Formula: C20H25N3O9S2
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.10
• IUPAC Name: (6S,7S)-3-(carbamoyloxymethyl)-7-methoxy-4,4-bis(methoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COCC1(COC)S[C@@H]2N(C(=O)[C@]2(NC(=O)Cc2cccs2)OC)C(C(=O)O)=C1COC(N)=O
• InChI: InChI=1S/C20H25N3O9S2/c1-29-9-19(10-30-2)12(8-32-18(21)28)14(15(25)26)23-16(27)20(31-3,17(23)34-19)22-13(24)7-11-5-4-6-33-11/h4-6,17H,7-10H2,1-3H3,(H2,21,28)(H,22,24)(H,25,26)/t17-,20-/m0/s1
• InChIKey: KOFLAMCIFZWFKB-PXNSSMCTSA-N
• XLogP: 0.13
• TPSA: 166.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-3-(carbamoyloxymethyl)-7-methoxy-4,4-bis(methoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-3-(carbamoyloxymethyl)-7-methoxy-4,4-bis(methoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70628512) is (6S,7S)-3-(carbamoyloxymethyl)-7-methoxy-4,4-bis(methoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-3-(carbamoyloxymethyl)-7-methoxy-4,4-bis(methoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-3-(carbamoyloxymethyl)-7-methoxy-4,4-bis(methoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COCC1(COC)S[C@@H]2N(C(=O)[C@]2(NC(=O)Cc2cccs2)OC)C(C(=O)O)=C1COC(N)=O.

What is the InChIKey of (6S,7S)-3-(carbamoyloxymethyl)-7-methoxy-4,4-bis(methoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KOFLAMCIFZWFKB-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H25N3O9S2/c1-29-9-19(10-30-2)12(8-32-18(21)28)14(15(25)26)23-16(27)20(31-3,17(23)34-19)22-13(24)7-11-5-4-6-33-11/h4-6,17H,7-10H2,1-3H3,(H2,21,28)(H,22,24)(H,25,26)/t17-,20-/m0/s1.

What are the key properties of (6S,7S)-3-(carbamoyloxymethyl)-7-methoxy-4,4-bis(methoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-3-(carbamoyloxymethyl)-7-methoxy-4,4-bis(methoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 515.57 g/mol, XLogP of 0.13, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-3-(carbamoyloxymethyl)-7-methoxy-4,4-bis(methoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70628512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).