(3S)-3-[4-[2-[4-[(2-azidoacetyl)amino]phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;6-azido-1-[4-(2-hydroxyethyl)cyclohexyl]hexan-2-one;ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;oxolane

C76H101F2N15O12 — CID 161419639

About (3S)-3-[4-[2-[4-[(2-azidoacetyl)amino]phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;6-azido-1-[4-(2-hydroxyethyl)cyclohexyl]hexan-2-one;ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;oxolane

(3S)-3-[4-[2-[4-[(2-azidoacetyl)amino]phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;6-azido-1-[4-(2-hydroxyethyl)cyclohexyl]hexan-2-one;ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;oxolane (PubChem CID 161419639) has the molecular formula C76H101F2N15O12 and a molecular weight of 1454.73 g/mol. Its IUPAC name is (3S)-3-[4-[2-[4-[(2-azidoacetyl)amino]phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;6-azido-1-[4-(2-hydroxyethyl)cyclohexyl]hexan-2-one;ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;oxolane.

Molecular Properties

• Compound Name: (3S)-3-[4-[2-[4-[(2-azidoacetyl)amino]phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;6-azido-1-[4-(2-hydroxyethyl)cyclohexyl]hexan-2-one;ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;oxolane
• PubChem CID: 161419639
• Molecular Formula: C76H101F2N15O12
• Molecular Weight: 1454.73 g/mol
• Exact Mass: 1453.77
• IUPAC Name: (3S)-3-[4-[2-[4-[(2-azidoacetyl)amino]phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;6-azido-1-[4-(2-hydroxyethyl)cyclohexyl]hexan-2-one;ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;oxolane
• SMILES: C1CCOC1.CCOC(=O)C[C@@H](c1ccc(O)c(F)c1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O.[N-]=[N+]=NCC(=O)Nc1ccc(CCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)cc1.[N-]=[N+]=NCCCCC(=O)CC1CCC(CCO)CC1
• InChI: InChI=1S/C33H37FN8O5.C25H31FN4O4.C14H25N3O2.C4H8O/c34-27-19-24(8-12-29(27)47-18-13-22-5-9-26(10-6-22)38-30(43)21-37-40-35)28(20-31(44)45)42-17-16-41(33(42)46)15-2-4-25-11-7-23-3-1-14-36-32(23)39-25;1-2-34-23(32)16-21(18-8-10-22(31)20(26)15-18)30-14-13-29(25(30)33)12-4-6-19-9-7-17-5-3-11-27-24(17)28-19;15-17-16-9-2-1-3-14(19)11-13-6-4-12(5-7-13)8-10-18;1-2-4-5-3-1/h5-12,19,28H,1-4,13-18,20-21H2,(H,36,39)(H,38,43)(H,44,45);7-10,15,21,31H,2-6,11-14,16H2,1H3,(H,27,28);12-13,18H,1-11H2;1-4H2/t28-;21-;;/m00../s1
• InChIKey: VWOAKZVVHQFDDR-DWAWICKISA-N
• XLogP: 13.40
• TPSA: 363.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1454.73
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-[4-[2-[4-[(2-azidoacetyl)amino]phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;6-azido-1-[4-(2-hydroxyethyl)cyclohexyl]hexan-2-one;ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;oxolane?

The IUPAC name of (3S)-3-[4-[2-[4-[(2-azidoacetyl)amino]phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;6-azido-1-[4-(2-hydroxyethyl)cyclohexyl]hexan-2-one;ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;oxolane (CID 161419639) is (3S)-3-[4-[2-[4-[(2-azidoacetyl)amino]phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;6-azido-1-[4-(2-hydroxyethyl)cyclohexyl]hexan-2-one;ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;oxolane.

What is the SMILES notation for (3S)-3-[4-[2-[4-[(2-azidoacetyl)amino]phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;6-azido-1-[4-(2-hydroxyethyl)cyclohexyl]hexan-2-one;ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;oxolane?

The canonical SMILES for (3S)-3-[4-[2-[4-[(2-azidoacetyl)amino]phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;6-azido-1-[4-(2-hydroxyethyl)cyclohexyl]hexan-2-one;ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;oxolane is C1CCOC1.CCOC(=O)C[C@@H](c1ccc(O)c(F)c1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O.[N-]=[N+]=NCC(=O)Nc1ccc(CCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)cc1.[N-]=[N+]=NCCCCC(=O)CC1CCC(CCO)CC1.

What is the InChIKey of (3S)-3-[4-[2-[4-[(2-azidoacetyl)amino]phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;6-azido-1-[4-(2-hydroxyethyl)cyclohexyl]hexan-2-one;ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;oxolane?

The InChIKey is VWOAKZVVHQFDDR-DWAWICKISA-N. The full InChI is InChI=1S/C33H37FN8O5.C25H31FN4O4.C14H25N3O2.C4H8O/c34-27-19-24(8-12-29(27)47-18-13-22-5-9-26(10-6-22)38-30(43)21-37-40-35)28(20-31(44)45)42-17-16-41(33(42)46)15-2-4-25-11-7-23-3-1-14-36-32(23)39-25;1-2-34-23(32)16-21(18-8-10-22(31)20(26)15-18)30-14-13-29(25(30)33)12-4-6-19-9-7-17-5-3-11-27-24(17)28-19;15-17-16-9-2-1-3-14(19)11-13-6-4-12(5-7-13)8-10-18;1-2-4-5-3-1/h5-12,19,28H,1-4,13-18,20-21H2,(H,36,39)(H,38,43)(H,44,45);7-10,15,21,31H,2-6,11-14,16H2,1H3,(H,27,28);12-13,18H,1-11H2;1-4H2/t28-;21-;;/m00../s1.

What are the key properties of (3S)-3-[4-[2-[4-[(2-azidoacetyl)amino]phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;6-azido-1-[4-(2-hydroxyethyl)cyclohexyl]hexan-2-one;ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;oxolane?

(3S)-3-[4-[2-[4-[(2-azidoacetyl)amino]phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;6-azido-1-[4-(2-hydroxyethyl)cyclohexyl]hexan-2-one;ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;oxolane has a molecular weight of 1454.73 g/mol, XLogP of 13.40, 33 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[2-[4-[(2-azidoacetyl)amino]phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;6-azido-1-[4-(2-hydroxyethyl)cyclohexyl]hexan-2-one;ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;oxolane is sourced from PubChem (CID 161419639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).