N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-4-butylsulfonylpiperazine-1-carboxamide;methane

C34H51FN6O3S — CID 160954294

About N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-4-butylsulfonylpiperazine-1-carboxamide;methane

N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-4-butylsulfonylpiperazine-1-carboxamide;methane (PubChem CID 160954294) has the molecular formula C34H51FN6O3S and a molecular weight of 642.89 g/mol. Its IUPAC name is N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-4-butylsulfonylpiperazine-1-carboxamide;methane.

Molecular Properties

• Compound Name: N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-4-butylsulfonylpiperazine-1-carboxamide;methane
• PubChem CID: 160954294
• Molecular Formula: C34H51FN6O3S
• Molecular Weight: 642.89 g/mol
• Exact Mass: 642.37
• IUPAC Name: N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-4-butylsulfonylpiperazine-1-carboxamide;methane
• SMILES: C.CCCCS(=O)(=O)N1CCN(C(=O)N(C[C@H](F)CN)[C@@H](c2nc(-c3ccccc3)cn2Cc2ccccc2)C(C)(C)C)CC1
• InChI: InChI=1S/C33H47FN6O3S.CH4/c1-5-6-21-44(42,43)39-19-17-37(18-20-39)32(41)40(24-28(34)22-35)30(33(2,3)4)31-36-29(27-15-11-8-12-16-27)25-38(31)23-26-13-9-7-10-14-26;/h7-16,25,28,30H,5-6,17-24,35H2,1-4H3;1H4/t28-,30+;/m1./s1
• InChIKey: SWEFARARIVPFGT-HAVJAKGFSA-N
• XLogP: 5.79
• TPSA: 104.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.89
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-4-butylsulfonylpiperazine-1-carboxamide;methane?

The IUPAC name of N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-4-butylsulfonylpiperazine-1-carboxamide;methane (CID 160954294) is N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-4-butylsulfonylpiperazine-1-carboxamide;methane.

What is the SMILES notation for N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-4-butylsulfonylpiperazine-1-carboxamide;methane?

The canonical SMILES for N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-4-butylsulfonylpiperazine-1-carboxamide;methane is C.CCCCS(=O)(=O)N1CCN(C(=O)N(C[C@H](F)CN)[C@@H](c2nc(-c3ccccc3)cn2Cc2ccccc2)C(C)(C)C)CC1.

What is the InChIKey of N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-4-butylsulfonylpiperazine-1-carboxamide;methane?

The InChIKey is SWEFARARIVPFGT-HAVJAKGFSA-N. The full InChI is InChI=1S/C33H47FN6O3S.CH4/c1-5-6-21-44(42,43)39-19-17-37(18-20-39)32(41)40(24-28(34)22-35)30(33(2,3)4)31-36-29(27-15-11-8-12-16-27)25-38(31)23-26-13-9-7-10-14-26;/h7-16,25,28,30H,5-6,17-24,35H2,1-4H3;1H4/t28-,30+;/m1./s1.

What are the key properties of N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-4-butylsulfonylpiperazine-1-carboxamide;methane?

N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-4-butylsulfonylpiperazine-1-carboxamide;methane has a molecular weight of 642.89 g/mol, XLogP of 5.79, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-4-butylsulfonylpiperazine-1-carboxamide;methane is sourced from PubChem (CID 160954294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).