bis(trifluoromethylsulfonyl)azanide;tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C27H36F6N6O8S2 — CID 154585395

About bis(trifluoromethylsulfonyl)azanide;tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

bis(trifluoromethylsulfonyl)azanide;tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 154585395) has the molecular formula C27H36F6N6O8S2 and a molecular weight of 750.74 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: bis(trifluoromethylsulfonyl)azanide;tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 154585395
• Molecular Formula: C27H36F6N6O8S2
• Molecular Weight: 750.74 g/mol
• Exact Mass: 750.19
• IUPAC Name: bis(trifluoromethylsulfonyl)azanide;tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: C[n+]1ccn(CCNC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)OC(C)(C)C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C25H35N5O4.C2F6NO4S2/c1-25(2,3)34-24(33)30-13-8-11-21(30)23(32)27-20(17-19-9-6-5-7-10-19)22(31)26-12-14-29-16-15-28(4)18-29;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7,9-10,15-16,18,20-21H,8,11-14,17H2,1-4H3,(H-,26,27,31,32);/q;-1/p+1
• InChIKey: CVILIJPSZGLHLG-UHFFFAOYSA-O
• XLogP: 2.62
• TPSA: 178.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.74
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of bis(trifluoromethylsulfonyl)azanide;tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 154585395) is bis(trifluoromethylsulfonyl)azanide;tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is C[n+]1ccn(CCNC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)OC(C)(C)C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is CVILIJPSZGLHLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H35N5O4.C2F6NO4S2/c1-25(2,3)34-24(33)30-13-8-11-21(30)23(32)27-20(17-19-9-6-5-7-10-19)22(31)26-12-14-29-16-15-28(4)18-29;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7,9-10,15-16,18,20-21H,8,11-14,17H2,1-4H3,(H-,26,27,31,32);/q;-1/p+1.

What are the key properties of bis(trifluoromethylsulfonyl)azanide;tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

bis(trifluoromethylsulfonyl)azanide;tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 750.74 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(trifluoromethylsulfonyl)azanide;tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154585395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).