(3S)-3-[6-[3-[3-(2-azidoethoxy)propanoylamino]propoxy]-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;azido(thionitroso)methane;3-[[5-[(1S)-3-ethoxy-3-oxo-1-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propyl]-2-pyridinyl]oxy]propylazanium;2,2,2-trifluoroacetate

C62H84F3N17O12S — CID 165035980

About (3S)-3-[6-[3-[3-(2-azidoethoxy)propanoylamino]propoxy]-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;azido(thionitroso)methane;3-[[5-[(1S)-3-ethoxy-3-oxo-1-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propyl]-2-pyridinyl]oxy]propylazanium;2,2,2-trifluoroacetate

(3S)-3-[6-[3-[3-(2-azidoethoxy)propanoylamino]propoxy]-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;azido(thionitroso)methane;3-[[5-[(1S)-3-ethoxy-3-oxo-1-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propyl]-2-pyridinyl]oxy]propylazanium;2,2,2-trifluoroacetate (PubChem CID 165035980) has the molecular formula C62H84F3N17O12S and a molecular weight of 1348.52 g/mol. Its IUPAC name is (3S)-3-[6-[3-[3-(2-azidoethoxy)propanoylamino]propoxy]-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;azido(thionitroso)methane;3-[[5-[(1S)-3-ethoxy-3-oxo-1-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propyl]-2-pyridinyl]oxy]propylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (3S)-3-[6-[3-[3-(2-azidoethoxy)propanoylamino]propoxy]-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;azido(thionitroso)methane;3-[[5-[(1S)-3-ethoxy-3-oxo-1-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propyl]-2-pyridinyl]oxy]propylazanium;2,2,2-trifluoroacetate
• PubChem CID: 165035980
• Molecular Formula: C62H84F3N17O12S
• Molecular Weight: 1348.52 g/mol
• Exact Mass: 1347.62
• IUPAC Name: (3S)-3-[6-[3-[3-(2-azidoethoxy)propanoylamino]propoxy]-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;azido(thionitroso)methane;3-[[5-[(1S)-3-ethoxy-3-oxo-1-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propyl]-2-pyridinyl]oxy]propylazanium;2,2,2-trifluoroacetate
• SMILES: CCOC(=O)C[C@@H](c1ccc(OCCC[NH3+])nc1)N1CCN(CCCc2ccc3c(n2)CCCC3)C1=O.O=C([O-])C(F)(F)F.[N-]=[N+]=NCCOCCC(=O)NCCCOc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)CCCC4)C2=O)cn1.[N-]=[N+]=NCN=S
• InChI: InChI=1S/C31H42N8O6.C28H39N5O4.C2HF3O2.CH2N4S/c32-37-35-14-20-44-19-12-28(40)33-13-4-18-45-29-11-9-24(22-34-29)27(21-30(41)42)39-17-16-38(31(39)43)15-3-6-25-10-8-23-5-1-2-7-26(23)36-25;1-2-36-27(34)19-25(22-11-13-26(30-20-22)37-18-6-14-29)33-17-16-32(28(33)35)15-5-8-23-12-10-21-7-3-4-9-24(21)31-23;3-2(4,5)1(6)7;2-5-3-1-4-6/h8-11,22,27H,1-7,12-21H2,(H,33,40)(H,41,42);10-13,20,25H,2-9,14-19,29H2,1H3;(H,6,7);1H2/t27-;25-;;/m00../s1
• InChIKey: SGSLQOOBSSLLBX-HBFZRZKNSA-N
• XLogP: 6.86
• TPSA: 396.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 34
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1348.52
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[3-[3-(2-azidoethoxy)propanoylamino]propoxy]-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;azido(thionitroso)methane;3-[[5-[(1S)-3-ethoxy-3-oxo-1-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propyl]-2-pyridinyl]oxy]propylazanium;2,2,2-trifluoroacetate?

The IUPAC name of (3S)-3-[6-[3-[3-(2-azidoethoxy)propanoylamino]propoxy]-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;azido(thionitroso)methane;3-[[5-[(1S)-3-ethoxy-3-oxo-1-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propyl]-2-pyridinyl]oxy]propylazanium;2,2,2-trifluoroacetate (CID 165035980) is (3S)-3-[6-[3-[3-(2-azidoethoxy)propanoylamino]propoxy]-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;azido(thionitroso)methane;3-[[5-[(1S)-3-ethoxy-3-oxo-1-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propyl]-2-pyridinyl]oxy]propylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for (3S)-3-[6-[3-[3-(2-azidoethoxy)propanoylamino]propoxy]-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;azido(thionitroso)methane;3-[[5-[(1S)-3-ethoxy-3-oxo-1-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propyl]-2-pyridinyl]oxy]propylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for (3S)-3-[6-[3-[3-(2-azidoethoxy)propanoylamino]propoxy]-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;azido(thionitroso)methane;3-[[5-[(1S)-3-ethoxy-3-oxo-1-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propyl]-2-pyridinyl]oxy]propylazanium;2,2,2-trifluoroacetate is CCOC(=O)C[C@@H](c1ccc(OCCC[NH3+])nc1)N1CCN(CCCc2ccc3c(n2)CCCC3)C1=O.O=C([O-])C(F)(F)F.[N-]=[N+]=NCCOCCC(=O)NCCCOc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)CCCC4)C2=O)cn1.[N-]=[N+]=NCN=S.

What is the InChIKey of (3S)-3-[6-[3-[3-(2-azidoethoxy)propanoylamino]propoxy]-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;azido(thionitroso)methane;3-[[5-[(1S)-3-ethoxy-3-oxo-1-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propyl]-2-pyridinyl]oxy]propylazanium;2,2,2-trifluoroacetate?

The InChIKey is SGSLQOOBSSLLBX-HBFZRZKNSA-N. The full InChI is InChI=1S/C31H42N8O6.C28H39N5O4.C2HF3O2.CH2N4S/c32-37-35-14-20-44-19-12-28(40)33-13-4-18-45-29-11-9-24(22-34-29)27(21-30(41)42)39-17-16-38(31(39)43)15-3-6-25-10-8-23-5-1-2-7-26(23)36-25;1-2-36-27(34)19-25(22-11-13-26(30-20-22)37-18-6-14-29)33-17-16-32(28(33)35)15-5-8-23-12-10-21-7-3-4-9-24(21)31-23;3-2(4,5)1(6)7;2-5-3-1-4-6/h8-11,22,27H,1-7,12-21H2,(H,33,40)(H,41,42);10-13,20,25H,2-9,14-19,29H2,1H3;(H,6,7);1H2/t27-;25-;;/m00../s1.

What are the key properties of (3S)-3-[6-[3-[3-(2-azidoethoxy)propanoylamino]propoxy]-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;azido(thionitroso)methane;3-[[5-[(1S)-3-ethoxy-3-oxo-1-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propyl]-2-pyridinyl]oxy]propylazanium;2,2,2-trifluoroacetate?

(3S)-3-[6-[3-[3-(2-azidoethoxy)propanoylamino]propoxy]-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;azido(thionitroso)methane;3-[[5-[(1S)-3-ethoxy-3-oxo-1-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propyl]-2-pyridinyl]oxy]propylazanium;2,2,2-trifluoroacetate has a molecular weight of 1348.52 g/mol, XLogP of 6.86, 34 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[3-[3-(2-azidoethoxy)propanoylamino]propoxy]-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;azido(thionitroso)methane;3-[[5-[(1S)-3-ethoxy-3-oxo-1-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propyl]-2-pyridinyl]oxy]propylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 165035980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).