2-[(Z)-[3-[(6R,7R)-2-[1-[(4-methoxy-2-methylphenyl)methyl]tetrazol-5-yl]-8-oxo-3-pyridin-4-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid

C37H40N8O8S3 — CID 172917239

About 2-[(Z)-[3-[(6R,7R)-2-[1-[(4-methoxy-2-methylphenyl)methyl]tetrazol-5-yl]-8-oxo-3-pyridin-4-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[3-[(6R,7R)-2-[1-[(4-methoxy-2-methylphenyl)methyl]tetrazol-5-yl]-8-oxo-3-pyridin-4-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 172917239) has the molecular formula C37H40N8O8S3 and a molecular weight of 820.98 g/mol. Its IUPAC name is 2-[(Z)-[3-[(6R,7R)-2-[1-[(4-methoxy-2-methylphenyl)methyl]tetrazol-5-yl]-8-oxo-3-pyridin-4-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[3-[(6R,7R)-2-[1-[(4-methoxy-2-methylphenyl)methyl]tetrazol-5-yl]-8-oxo-3-pyridin-4-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 172917239
• Molecular Formula: C37H40N8O8S3
• Molecular Weight: 820.98 g/mol
• Exact Mass: 820.21
• IUPAC Name: 2-[(Z)-[3-[(6R,7R)-2-[1-[(4-methoxy-2-methylphenyl)methyl]tetrazol-5-yl]-8-oxo-3-pyridin-4-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
• SMILES: COc1ccc(Cn2nnnc2C2=C(Sc3ccncc3)CS[C@@H]3[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(CC(=O)OC(C)(C)C)n4)C(=O)N23)c(C)c1
• InChI: InChI=1S/C37H40N8O8S3/c1-20-14-22(51-7)9-8-21(20)17-44-32(40-42-43-44)31-27(56-23-10-12-38-13-11-23)19-55-34-24(33(48)45(31)34)15-26(46)30(41-53-37(5,6)35(49)50)25-18-54-28(39-25)16-29(47)52-36(2,3)4/h8-14,18,24,34H,15-17,19H2,1-7H3,(H,49,50)/b41-30-/t24-,34-/m1/s1
• InChIKey: DROCREOFPJOMCP-RKNMUUFSSA-N
• XLogP: 5.01
• TPSA: 201.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.98
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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 2-[(Z)-[3-[(6R,7R)-2-[1-[(4-methoxy-2-methylphenyl)methyl]tetrazol-5-yl]-8-oxo-3-pyridin-4-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(Z)-[3-[(6R,7R)-2-[1-[(4-methoxy-2-methylphenyl)methyl]tetrazol-5-yl]-8-oxo-3-pyridin-4-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid (CID 172917239) is 2-[(Z)-[3-[(6R,7R)-2-[1-[(4-methoxy-2-methylphenyl)methyl]tetrazol-5-yl]-8-oxo-3-pyridin-4-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[(Z)-[3-[(6R,7R)-2-[1-[(4-methoxy-2-methylphenyl)methyl]tetrazol-5-yl]-8-oxo-3-pyridin-4-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(Z)-[3-[(6R,7R)-2-[1-[(4-methoxy-2-methylphenyl)methyl]tetrazol-5-yl]-8-oxo-3-pyridin-4-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid is COc1ccc(Cn2nnnc2C2=C(Sc3ccncc3)CS[C@@H]3[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(CC(=O)OC(C)(C)C)n4)C(=O)N23)c(C)c1.

What is the InChIKey of 2-[(Z)-[3-[(6R,7R)-2-[1-[(4-methoxy-2-methylphenyl)methyl]tetrazol-5-yl]-8-oxo-3-pyridin-4-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is DROCREOFPJOMCP-RKNMUUFSSA-N. The full InChI is InChI=1S/C37H40N8O8S3/c1-20-14-22(51-7)9-8-21(20)17-44-32(40-42-43-44)31-27(56-23-10-12-38-13-11-23)19-55-34-24(33(48)45(31)34)15-26(46)30(41-53-37(5,6)35(49)50)25-18-54-28(39-25)16-29(47)52-36(2,3)4/h8-14,18,24,34H,15-17,19H2,1-7H3,(H,49,50)/b41-30-/t24-,34-/m1/s1.

What are the key properties of 2-[(Z)-[3-[(6R,7R)-2-[1-[(4-methoxy-2-methylphenyl)methyl]tetrazol-5-yl]-8-oxo-3-pyridin-4-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

2-[(Z)-[3-[(6R,7R)-2-[1-[(4-methoxy-2-methylphenyl)methyl]tetrazol-5-yl]-8-oxo-3-pyridin-4-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 820.98 g/mol, XLogP of 5.01, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[3-[(6R,7R)-2-[1-[(4-methoxy-2-methylphenyl)methyl]tetrazol-5-yl]-8-oxo-3-pyridin-4-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 172917239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).