[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino] acetate

C28H34F3N5O8S — CID 87970143

About [4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino] acetate

[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino] acetate (PubChem CID 87970143) has the molecular formula C28H34F3N5O8S and a molecular weight of 657.67 g/mol. Its IUPAC name is [4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino] acetate.

Molecular Properties

• Compound Name: [4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino] acetate
• PubChem CID: 87970143
• Molecular Formula: C28H34F3N5O8S
• Molecular Weight: 657.67 g/mol
• Exact Mass: 657.21
• IUPAC Name: [4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino] acetate
• SMILES: CC(=O)ON(c1ccc(C[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1)S(=O)(=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H34F3N5O8S/c1-16(37)44-36(45(40,41)35-25(39)43-27(5,6)7)19-11-8-17(9-12-19)14-22(34-24(38)42-26(2,3)4)23-32-20-13-10-18(28(29,30)31)15-21(20)33-23/h8-13,15,22H,14H2,1-7H3,(H,32,33)(H,34,38)(H,35,39)/t22-/m0/s1
• InChIKey: CNVYNEDTRGZELX-QFIPXVFZSA-N
• XLogP: 5.44
• TPSA: 169.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.67
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino] acetate?

The IUPAC name of [4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino] acetate (CID 87970143) is [4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino] acetate.

What is the SMILES notation for [4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino] acetate?

The canonical SMILES for [4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino] acetate is CC(=O)ON(c1ccc(C[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1)S(=O)(=O)NC(=O)OC(C)(C)C.

What is the InChIKey of [4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino] acetate?

The InChIKey is CNVYNEDTRGZELX-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H34F3N5O8S/c1-16(37)44-36(45(40,41)35-25(39)43-27(5,6)7)19-11-8-17(9-12-19)14-22(34-24(38)42-26(2,3)4)23-32-20-13-10-18(28(29,30)31)15-21(20)33-23/h8-13,15,22H,14H2,1-7H3,(H,32,33)(H,34,38)(H,35,39)/t22-/m0/s1.

What are the key properties of [4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino] acetate?

[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino] acetate has a molecular weight of 657.67 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino] acetate is sourced from PubChem (CID 87970143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).