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

C40H41N5O6S2 — CID 131721626

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

tert-butyl (6R,7R)-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131721626) has the molecular formula C40H41N5O6S2 and a molecular weight of 751.93 g/mol. Its IUPAC name is tert-butyl (6R,7R)-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R,7R)-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131721626
• Molecular Formula: C40H41N5O6S2
• Molecular Weight: 751.93 g/mol
• Exact Mass: 751.25
• IUPAC Name: tert-butyl (6R,7R)-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C3CCOC3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C40H41N5O6S2/c1-39(2,3)51-37(48)33-29(25-20-21-50-22-25)23-52-36-32(35(47)45(33)36)42-34(46)31(44-49-4)30-24-53-38(41-30)43-40(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-19,24-25,32,36H,20-23H2,1-4H3,(H,41,43)(H,42,46)/b44-31+/t25?,32-,36-/m1/s1
• InChIKey: ULXDOTZEEJNRFR-AJDIRUKCSA-N
• XLogP: 5.93
• TPSA: 131.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.93
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (6R,7R)-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131721626) is tert-butyl (6R,7R)-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for tert-butyl (6R,7R)-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C3CCOC3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

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

The InChIKey is ULXDOTZEEJNRFR-AJDIRUKCSA-N. The full InChI is InChI=1S/C40H41N5O6S2/c1-39(2,3)51-37(48)33-29(25-20-21-50-22-25)23-52-36-32(35(47)45(33)36)42-34(46)31(44-49-4)30-24-53-38(41-30)43-40(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-19,24-25,32,36H,20-23H2,1-4H3,(H,41,43)(H,42,46)/b44-31+/t25?,32-,36-/m1/s1.

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

tert-butyl (6R,7R)-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 751.93 g/mol, XLogP of 5.93, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R,7R)-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131721626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).