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

C40H43N5O8S3 — CID 54517944

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

tert-butyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 54517944) has the molecular formula C40H43N5O8S3 and a molecular weight of 818.01 g/mol. Its IUPAC name is tert-butyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• PubChem CID: 54517944
• Molecular Formula: C40H43N5O8S3
• Molecular Weight: 818.01 g/mol
• Exact Mass: 817.23
• IUPAC Name: tert-butyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• SMILES: CCOC(=O)CSC1SCC2C(NC(=O)C(=NOC)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N2C1(O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H43N5O8S3/c1-6-52-30(46)24-55-36-40(50,35(49)53-38(2,3)4)45-29(23-54-36)32(34(45)48)42-33(47)31(44-51-5)28-22-56-37(41-28)43-39(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-22,29,32,36,50H,6,23-24H2,1-5H3,(H,41,43)(H,42,47)
• InChIKey: YNSDNTGYOAZNHN-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 168.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.01
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The IUPAC name of tert-butyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 54517944) is tert-butyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

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

The canonical SMILES for tert-butyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is CCOC(=O)CSC1SCC2C(NC(=O)C(=NOC)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N2C1(O)C(=O)OC(C)(C)C.

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

The InChIKey is YNSDNTGYOAZNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N5O8S3/c1-6-52-30(46)24-55-36-40(50,35(49)53-38(2,3)4)45-29(23-54-36)32(34(45)48)42-33(47)31(44-51-5)28-22-56-37(41-28)43-39(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-22,29,32,36,50H,6,23-24H2,1-5H3,(H,41,43)(H,42,47).

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

tert-butyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 818.01 g/mol, XLogP of 4.99, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-hydroxy-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 54517944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).