tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate

C54H75N7O11S2 — CID 160636729

About tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate

tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate (PubChem CID 160636729) has the molecular formula C54H75N7O11S2 and a molecular weight of 1062.37 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate
• PubChem CID: 160636729
• Molecular Formula: C54H75N7O11S2
• Molecular Weight: 1062.37 g/mol
• Exact Mass: 1061.50
• IUPAC Name: tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate
• SMILES: CC(C)(C)OC(=O)NC1CCN(CCS(=O)(=O)N(Cc2ccc(C(=O)CN)cc2)c2ccccc2)CC1.COC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCN2CCC(NC(=O)OC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C27H38N4O5S.C27H37N3O6S/c1-27(2,3)36-26(33)29-23-13-15-30(16-14-23)17-18-37(34,35)31(24-7-5-4-6-8-24)20-21-9-11-22(12-10-21)25(32)19-28;1-27(2,3)36-26(32)28-23-14-16-29(17-15-23)18-19-37(33,34)30(24-8-6-5-7-9-24)20-21-10-12-22(13-11-21)25(31)35-4/h4-12,23H,13-20,28H2,1-3H3,(H,29,33);5-13,23H,14-20H2,1-4H3,(H,28,32)
• InChIKey: RIQAYSGRXMZIDN-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 227.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.37
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate?

The IUPAC name of tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate (CID 160636729) is tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate.

What is the SMILES notation for tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate?

The canonical SMILES for tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate is CC(C)(C)OC(=O)NC1CCN(CCS(=O)(=O)N(Cc2ccc(C(=O)CN)cc2)c2ccccc2)CC1.COC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCN2CCC(NC(=O)OC(C)(C)C)CC2)cc1.

What is the InChIKey of tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate?

The InChIKey is RIQAYSGRXMZIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O5S.C27H37N3O6S/c1-27(2,3)36-26(33)29-23-13-15-30(16-14-23)17-18-37(34,35)31(24-7-5-4-6-8-24)20-21-9-11-22(12-10-21)25(32)19-28;1-27(2,3)36-26(32)28-23-14-16-29(17-15-23)18-19-37(33,34)30(24-8-6-5-7-9-24)20-21-10-12-22(13-11-21)25(31)35-4/h4-12,23H,13-20,28H2,1-3H3,(H,29,33);5-13,23H,14-20H2,1-4H3,(H,28,32).

What are the key properties of tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate?

tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate has a molecular weight of 1062.37 g/mol, XLogP of 6.95, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate is sourced from PubChem (CID 160636729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).