tert-butyl (6R,7R)-7-[[(2Z)-2-[2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H32N8O8S3 — CID 167440992

About tert-butyl (6R,7R)-7-[[(2Z)-2-[2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7R)-7-[[(2Z)-2-[2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 167440992) has the molecular formula C27H32N8O8S3 and a molecular weight of 692.80 g/mol. Its IUPAC name is tert-butyl (6R,7R)-7-[[(2Z)-2-[2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R,7R)-7-[[(2Z)-2-[2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 167440992
• Molecular Formula: C27H32N8O8S3
• Molecular Weight: 692.80 g/mol
• Exact Mass: 692.15
• IUPAC Name: tert-butyl (6R,7R)-7-[[(2Z)-2-[2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)Nc1nc(/C(=N/OC)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(C)(C)C)=C([C@@H]4CCCO4)CS[C@H]23)cs1)c1csc(N)n1
• InChI: InChI=1S/C27H32N8O8S3/c1-27(2,3)43-24(39)19-12(15-7-6-8-42-15)9-44-23-18(22(38)35(19)23)31-20(36)17(34-41-5)14-11-46-26(30-14)32-21(37)16(33-40-4)13-10-45-25(28)29-13/h10-11,15,18,23H,6-9H2,1-5H3,(H2,28,29)(H,31,36)(H,30,32,37)/b33-16-,34-17-/t15-,18+,23+/m0/s1
• InChIKey: RXRGSDVDXCBCGJ-KGIJDDFUSA-N
• XLogP: 1.70
• TPSA: 209.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.80
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 tert-butyl (6R,7R)-7-[[(2Z)-2-[2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (6R,7R)-7-[[(2Z)-2-[2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 167440992) is tert-butyl (6R,7R)-7-[[(2Z)-2-[2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (6R,7R)-7-[[(2Z)-2-[2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6R,7R)-7-[[(2Z)-2-[2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)Nc1nc(/C(=N/OC)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(C)(C)C)=C([C@@H]4CCCO4)CS[C@H]23)cs1)c1csc(N)n1.

What is the InChIKey of tert-butyl (6R,7R)-7-[[(2Z)-2-[2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is RXRGSDVDXCBCGJ-KGIJDDFUSA-N. The full InChI is InChI=1S/C27H32N8O8S3/c1-27(2,3)43-24(39)19-12(15-7-6-8-42-15)9-44-23-18(22(38)35(19)23)31-20(36)17(34-41-5)14-11-46-26(30-14)32-21(37)16(33-40-4)13-10-45-25(28)29-13/h10-11,15,18,23H,6-9H2,1-5H3,(H2,28,29)(H,31,36)(H,30,32,37)/b33-16-,34-17-/t15-,18+,23+/m0/s1.

What are the key properties of tert-butyl (6R,7R)-7-[[(2Z)-2-[2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (6R,7R)-7-[[(2Z)-2-[2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 692.80 g/mol, XLogP of 1.70, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R,7R)-7-[[(2Z)-2-[2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 167440992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).