(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C33H27N5O9S2 — CID 88640794

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88640794) has the molecular formula C33H27N5O9S2 and a molecular weight of 701.74 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88640794
• Molecular Formula: C33H27N5O9S2
• Molecular Weight: 701.74 g/mol
• Exact Mass: 701.13
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/O[C@H](C(=O)OC(c2ccccc2)c2ccccc2)c2ccc(O)c(O)c2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1
• InChI: InChI=1S/C33H27N5O9S2/c34-33-35-20(16-49-33)24(28(41)36-25-29(42)38-21(31(43)44)13-14-48-30(25)38)37-47-27(19-11-12-22(39)23(40)15-19)32(45)46-26(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13,15-16,25-27,30,39-40H,14H2,(H2,34,35)(H,36,41)(H,43,44)/b37-24-/t25-,27+,30-/m1/s1
• InChIKey: LMKGPZKWODEWLE-PWNUTTMOSA-N
• XLogP: 3.30
• TPSA: 213.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.74
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88640794) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/O[C@H](C(=O)OC(c2ccccc2)c2ccccc2)c2ccc(O)c(O)c2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LMKGPZKWODEWLE-PWNUTTMOSA-N. The full InChI is InChI=1S/C33H27N5O9S2/c34-33-35-20(16-49-33)24(28(41)36-25-29(42)38-21(31(43)44)13-14-48-30(25)38)37-47-27(19-11-12-22(39)23(40)15-19)32(45)46-26(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13,15-16,25-27,30,39-40H,14H2,(H2,34,35)(H,36,41)(H,43,44)/b37-24-/t25-,27+,30-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 701.74 g/mol, XLogP of 3.30, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88640794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).