[(2R)-1-[3-[2-[dimethylsulfamoyl(ethyl)amino]ethyl]imidazolidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C35H51N7O7S — CID 163415152

About [(2R)-1-[3-[2-[dimethylsulfamoyl(ethyl)amino]ethyl]imidazolidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-1-[3-[2-[dimethylsulfamoyl(ethyl)amino]ethyl]imidazolidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 163415152) has the molecular formula C35H51N7O7S and a molecular weight of 713.90 g/mol. Its IUPAC name is [(2R)-1-[3-[2-[dimethylsulfamoyl(ethyl)amino]ethyl]imidazolidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[3-[2-[dimethylsulfamoyl(ethyl)amino]ethyl]imidazolidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 163415152
• Molecular Formula: C35H51N7O7S
• Molecular Weight: 713.90 g/mol
• Exact Mass: 713.36
• IUPAC Name: [(2R)-1-[3-[2-[dimethylsulfamoyl(ethyl)amino]ethyl]imidazolidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CCN(CCN1CCN(C(=O)[C@@H](Cc2cc(C)c(O)c(C)c2)OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C35H51N7O7S/c1-6-41(50(47,48)37(4)5)20-18-38-17-19-40(24-38)33(44)31(23-27-21-25(2)32(43)26(3)22-27)49-35(46)39-14-12-29(13-15-39)42-16-11-28-9-7-8-10-30(28)36-34(42)45/h7-10,21-22,29,31,43H,6,11-20,23-24H2,1-5H3,(H,36,45)/t31-/m1/s1
• InChIKey: ADTXTAGOJKZDRW-WJOKGBTCSA-N
• XLogP: 2.84
• TPSA: 146.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.90
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[3-[2-[dimethylsulfamoyl(ethyl)amino]ethyl]imidazolidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-1-[3-[2-[dimethylsulfamoyl(ethyl)amino]ethyl]imidazolidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 163415152) is [(2R)-1-[3-[2-[dimethylsulfamoyl(ethyl)amino]ethyl]imidazolidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-1-[3-[2-[dimethylsulfamoyl(ethyl)amino]ethyl]imidazolidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-1-[3-[2-[dimethylsulfamoyl(ethyl)amino]ethyl]imidazolidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CCN(CCN1CCN(C(=O)[C@@H](Cc2cc(C)c(O)c(C)c2)OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C1)S(=O)(=O)N(C)C.

What is the InChIKey of [(2R)-1-[3-[2-[dimethylsulfamoyl(ethyl)amino]ethyl]imidazolidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is ADTXTAGOJKZDRW-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H51N7O7S/c1-6-41(50(47,48)37(4)5)20-18-38-17-19-40(24-38)33(44)31(23-27-21-25(2)32(43)26(3)22-27)49-35(46)39-14-12-29(13-15-39)42-16-11-28-9-7-8-10-30(28)36-34(42)45/h7-10,21-22,29,31,43H,6,11-20,23-24H2,1-5H3,(H,36,45)/t31-/m1/s1.

What are the key properties of [(2R)-1-[3-[2-[dimethylsulfamoyl(ethyl)amino]ethyl]imidazolidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-1-[3-[2-[dimethylsulfamoyl(ethyl)amino]ethyl]imidazolidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 713.90 g/mol, XLogP of 2.84, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[3-[2-[dimethylsulfamoyl(ethyl)amino]ethyl]imidazolidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 163415152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).