tert-butyl 5-[[3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate

C29H35FN4O9S2 — CID 137422208

About tert-butyl 5-[[3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate

tert-butyl 5-[[3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 137422208) has the molecular formula C29H35FN4O9S2 and a molecular weight of 666.75 g/mol. Its IUPAC name is tert-butyl 5-[[3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 137422208
• Molecular Formula: C29H35FN4O9S2
• Molecular Weight: 666.75 g/mol
• Exact Mass: 666.18
• IUPAC Name: tert-butyl 5-[[3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: COc1ccc(CN(c2scnc2C(=O)OC(C)(C)C)S(=O)(=O)c2ccc(NC(=O)CONC(=O)OC(C)(C)C)c(F)c2)cc1
• InChI: InChI=1S/C29H35FN4O9S2/c1-28(2,3)42-26(36)24-25(44-17-31-24)34(15-18-8-10-19(40-7)11-9-18)45(38,39)20-12-13-22(21(30)14-20)32-23(35)16-41-33-27(37)43-29(4,5)6/h8-14,17H,15-16H2,1-7H3,(H,32,35)(H,33,37)
• InChIKey: FGONZZPDCBCQRJ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 162.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.75
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of tert-butyl 5-[[3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate (CID 137422208) is tert-butyl 5-[[3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for tert-butyl 5-[[3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?

The canonical SMILES for tert-butyl 5-[[3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate is COc1ccc(CN(c2scnc2C(=O)OC(C)(C)C)S(=O)(=O)c2ccc(NC(=O)CONC(=O)OC(C)(C)C)c(F)c2)cc1.

What is the InChIKey of tert-butyl 5-[[3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is FGONZZPDCBCQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O9S2/c1-28(2,3)42-26(36)24-25(44-17-31-24)34(15-18-8-10-19(40-7)11-9-18)45(38,39)20-12-13-22(21(30)14-20)32-23(35)16-41-33-27(37)43-29(4,5)6/h8-14,17H,15-16H2,1-7H3,(H,32,35)(H,33,37).

What are the key properties of tert-butyl 5-[[3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?

tert-butyl 5-[[3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 666.75 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 137422208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).