(6R,7R)-7-[[(2E)-2-[3-[(1S)-1-amino-2-[(2R)-2-amino-2-carboxyethoxy]-2-oxoethyl]furan-2-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H25N9O10S2 — CID 88802346

About (6R,7R)-7-[[(2E)-2-[3-[(1S)-1-amino-2-[(2R)-2-amino-2-carboxyethoxy]-2-oxoethyl]furan-2-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2E)-2-[3-[(1S)-1-amino-2-[(2R)-2-amino-2-carboxyethoxy]-2-oxoethyl]furan-2-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88802346) has the molecular formula C22H25N9O10S2 and a molecular weight of 639.63 g/mol. Its IUPAC name is (6R,7R)-7-[[(2E)-2-[3-[(1S)-1-amino-2-[(2R)-2-amino-2-carboxyethoxy]-2-oxoethyl]furan-2-yl]-2-methoxyiminoacetyl]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: (6R,7R)-7-[[(2E)-2-[3-[(1S)-1-amino-2-[(2R)-2-amino-2-carboxyethoxy]-2-oxoethyl]furan-2-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88802346
• Molecular Formula: C22H25N9O10S2
• Molecular Weight: 639.63 g/mol
• Exact Mass: 639.12
• IUPAC Name: (6R,7R)-7-[[(2E)-2-[3-[(1S)-1-amino-2-[(2R)-2-amino-2-carboxyethoxy]-2-oxoethyl]furan-2-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1occc1[C@H](N)C(=O)OC[C@@H](N)C(=O)O
• InChI: InChI=1S/C22H25N9O10S2/c1-30-22(26-28-29-30)43-7-8-6-42-18-13(17(33)31(18)14(8)20(36)37)25-16(32)12(27-39-2)15-9(3-4-40-15)11(24)21(38)41-5-10(23)19(34)35/h3-4,10-11,13,18H,5-7,23-24H2,1-2H3,(H,25,32)(H,34,35)(H,36,37)/b27-12+/t10-,11+,13-,18-/m1/s1
• InChIKey: MDYIXJDJIFRJJB-PXMUVNPWSA-N
• XLogP: -2.36
• TPSA: 280.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.63
LogP ≤ 5	-2.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2E)-2-[3-[(1S)-1-amino-2-[(2R)-2-amino-2-carboxyethoxy]-2-oxoethyl]furan-2-yl]-2-methoxyiminoacetyl]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 (6R,7R)-7-[[(2E)-2-[3-[(1S)-1-amino-2-[(2R)-2-amino-2-carboxyethoxy]-2-oxoethyl]furan-2-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88802346) is (6R,7R)-7-[[(2E)-2-[3-[(1S)-1-amino-2-[(2R)-2-amino-2-carboxyethoxy]-2-oxoethyl]furan-2-yl]-2-methoxyiminoacetyl]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 (6R,7R)-7-[[(2E)-2-[3-[(1S)-1-amino-2-[(2R)-2-amino-2-carboxyethoxy]-2-oxoethyl]furan-2-yl]-2-methoxyiminoacetyl]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 (6R,7R)-7-[[(2E)-2-[3-[(1S)-1-amino-2-[(2R)-2-amino-2-carboxyethoxy]-2-oxoethyl]furan-2-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1occc1[C@H](N)C(=O)OC[C@@H](N)C(=O)O.

What is the InChIKey of (6R,7R)-7-[[(2E)-2-[3-[(1S)-1-amino-2-[(2R)-2-amino-2-carboxyethoxy]-2-oxoethyl]furan-2-yl]-2-methoxyiminoacetyl]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 MDYIXJDJIFRJJB-PXMUVNPWSA-N. The full InChI is InChI=1S/C22H25N9O10S2/c1-30-22(26-28-29-30)43-7-8-6-42-18-13(17(33)31(18)14(8)20(36)37)25-16(32)12(27-39-2)15-9(3-4-40-15)11(24)21(38)41-5-10(23)19(34)35/h3-4,10-11,13,18H,5-7,23-24H2,1-2H3,(H,25,32)(H,34,35)(H,36,37)/b27-12+/t10-,11+,13-,18-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2E)-2-[3-[(1S)-1-amino-2-[(2R)-2-amino-2-carboxyethoxy]-2-oxoethyl]furan-2-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2E)-2-[3-[(1S)-1-amino-2-[(2R)-2-amino-2-carboxyethoxy]-2-oxoethyl]furan-2-yl]-2-methoxyiminoacetyl]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 639.63 g/mol, XLogP of -2.36, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2E)-2-[3-[(1S)-1-amino-2-[(2R)-2-amino-2-carboxyethoxy]-2-oxoethyl]furan-2-yl]-2-methoxyiminoacetyl]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 88802346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).