(6S,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H39N5O18P2S2 — CID 87875977

About (6S,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 87875977) has the molecular formula C27H39N5O18P2S2 and a molecular weight of 847.71 g/mol. Its IUPAC name is (6S,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 87875977
• Molecular Formula: C27H39N5O18P2S2
• Molecular Weight: 847.71 g/mol
• Exact Mass: 847.12
• IUPAC Name: (6S,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCOOP(=O)(OOCC)C(CC(=O)Nc1nc(/C(=N/OC)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]23)cs1)P(=O)(OOCC)OOCC
• InChI: InChI=1S/C27H39N5O18P2S2/c1-7-43-47-51(39,48-44-8-2)19(52(40,49-45-9-3)50-46-10-4)11-18(34)29-27-28-17(14-54-27)20(31-41-6)23(35)30-21-24(36)32-22(26(37)38)16(12-42-15(5)33)13-53-25(21)32/h14,19,21,25H,7-13H2,1-6H3,(H,30,35)(H,37,38)(H,28,29,34)/b31-20-/t21-,25+/m1/s1
• InChIKey: UFIZHIQRWNEMQB-YWLIBEKFSA-N
• XLogP: 2.71
• TPSA: 284.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.71
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 87875977) is (6S,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOOP(=O)(OOCC)C(CC(=O)Nc1nc(/C(=N/OC)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]23)cs1)P(=O)(OOCC)OOCC.

What is the InChIKey of (6S,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is UFIZHIQRWNEMQB-YWLIBEKFSA-N. The full InChI is InChI=1S/C27H39N5O18P2S2/c1-7-43-47-51(39,48-44-8-2)19(52(40,49-45-9-3)50-46-10-4)11-18(34)29-27-28-17(14-54-27)20(31-41-6)23(35)30-21-24(36)32-22(26(37)38)16(12-42-15(5)33)13-53-25(21)32/h14,19,21,25H,7-13H2,1-6H3,(H,30,35)(H,37,38)(H,28,29,34)/b31-20-/t21-,25+/m1/s1.

What are the key properties of (6S,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 847.71 g/mol, XLogP of 2.71, 24 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 87875977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).