(6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H26N6O8S2 — CID 88690632

About (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88690632) has the molecular formula C21H26N6O8S2 and a molecular weight of 554.61 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88690632
• Molecular Formula: C21H26N6O8S2
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.13
• IUPAC Name: (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCCCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(NC=O)n1
• InChI: InChI=1S/C21H26N6O8S2/c1-21(2,3)35-20(33)22-6-4-7-34-26-13(11-9-37-19(24-11)23-10-28)15(29)25-14-16(30)27-12(18(31)32)5-8-36-17(14)27/h5,9-10,14,17H,4,6-8H2,1-3H3,(H,22,33)(H,25,29)(H,31,32)(H,23,24,28)/b26-13-/t14?,17-/m1/s1
• InChIKey: KEHVOBPIKXWJNJ-SIVXBMBPSA-N
• XLogP: 0.72
• TPSA: 188.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88690632) is (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)NCCCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(NC=O)n1.

What is the InChIKey of (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KEHVOBPIKXWJNJ-SIVXBMBPSA-N. The full InChI is InChI=1S/C21H26N6O8S2/c1-21(2,3)35-20(33)22-6-4-7-34-26-13(11-9-37-19(24-11)23-10-28)15(29)25-14-16(30)27-12(18(31)32)5-8-36-17(14)27/h5,9-10,14,17H,4,6-8H2,1-3H3,(H,22,33)(H,25,29)(H,31,32)(H,23,24,28)/b26-13-/t14?,17-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 554.61 g/mol, XLogP of 0.72, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88690632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).