tert-butyl 2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C43H50N6O8S3 — CID 54477769

About tert-butyl 2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

tert-butyl 2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 54477769) has the molecular formula C43H50N6O8S3 and a molecular weight of 875.11 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• PubChem CID: 54477769
• Molecular Formula: C43H50N6O8S3
• Molecular Weight: 875.11 g/mol
• Exact Mass: 874.29
• IUPAC Name: tert-butyl 2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2C1CSC(SCCNC(=O)OC(C)(C)C)C2(O)C(=O)OC(C)(C)C)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C43H50N6O8S3/c1-40(2,3)56-36(52)43(54)37(58-24-23-44-39(53)57-41(4,5)6)59-26-31-33(35(51)49(31)43)46-34(50)32(48-55-7)30-25-60-38(45-30)47-42(27-17-11-8-12-18-27,28-19-13-9-14-20-28)29-21-15-10-16-22-29/h8-22,25,31,33,37,54H,23-24,26H2,1-7H3,(H,44,53)(H,45,47)(H,46,50)
• InChIKey: XMUICDFCFYTEKT-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 180.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.11
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The IUPAC name of tert-butyl 2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 54477769) is tert-butyl 2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The canonical SMILES for tert-butyl 2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is CON=C(C(=O)NC1C(=O)N2C1CSC(SCCNC(=O)OC(C)(C)C)C2(O)C(=O)OC(C)(C)C)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of tert-butyl 2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The InChIKey is XMUICDFCFYTEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N6O8S3/c1-40(2,3)56-36(52)43(54)37(58-24-23-44-39(53)57-41(4,5)6)59-26-31-33(35(51)49(31)43)46-34(50)32(48-55-7)30-25-60-38(45-30)47-42(27-17-11-8-12-18-27,28-19-13-9-14-20-28)29-21-15-10-16-22-29/h8-22,25,31,33,37,54H,23-24,26H2,1-7H3,(H,44,53)(H,45,47)(H,46,50).

What are the key properties of tert-butyl 2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

tert-butyl 2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 875.11 g/mol, XLogP of 5.95, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 54477769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).