(7S)-7-[[2-[[methoxymethyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H24N8O6S3 — CID 54295691

About (7S)-7-[[2-[[methoxymethyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7S)-7-[[2-[[methoxymethyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54295691) has the molecular formula C20H24N8O6S3 and a molecular weight of 568.66 g/mol. Its IUPAC name is (7S)-7-[[2-[[methoxymethyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-[[2-[[methoxymethyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54295691
• Molecular Formula: C20H24N8O6S3
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.10
• IUPAC Name: (7S)-7-[[2-[[methoxymethyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COCN(C)C(=O)NC(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1cccs1
• InChI: InChI=1S/C20H24N8O6S3/c1-26(9-34-3)19(33)22-12(11-5-4-6-35-11)15(29)21-13-16(30)28-14(18(31)32)10(7-36-17(13)28)8-37-20-23-24-25-27(20)2/h4-6,12-13,17H,7-9H2,1-3H3,(H,21,29)(H,22,33)(H,31,32)/t12?,13-,17?/m0/s1
• InChIKey: SAPZOZCYGUGRCV-JZLYGMAVSA-N
• XLogP: 0.09
• TPSA: 171.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 (7S)-7-[[2-[[methoxymethyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7S)-7-[[2-[[methoxymethyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54295691) is (7S)-7-[[2-[[methoxymethyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7S)-7-[[2-[[methoxymethyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7S)-7-[[2-[[methoxymethyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COCN(C)C(=O)NC(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1cccs1.

What is the InChIKey of (7S)-7-[[2-[[methoxymethyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SAPZOZCYGUGRCV-JZLYGMAVSA-N. The full InChI is InChI=1S/C20H24N8O6S3/c1-26(9-34-3)19(33)22-12(11-5-4-6-35-11)15(29)21-13-16(30)28-14(18(31)32)10(7-36-17(13)28)8-37-20-23-24-25-27(20)2/h4-6,12-13,17H,7-9H2,1-3H3,(H,21,29)(H,22,33)(H,31,32)/t12?,13-,17?/m0/s1.

What are the key properties of (7S)-7-[[2-[[methoxymethyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7S)-7-[[2-[[methoxymethyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 568.66 g/mol, XLogP of 0.09, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[[2-[[methoxymethyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54295691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).