2-[3-[4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(5-oxo-5-phenylmethoxy-4-phenylmethoxycarbonylpent-1-ynyl)phenyl]azetidin-2-yl]-3-prop-2-enoxyphenyl]prop-2-ynyl]propanedioic acid

C59H60FNO11Si — CID 87579128

About 2-[3-[4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(5-oxo-5-phenylmethoxy-4-phenylmethoxycarbonylpent-1-ynyl)phenyl]azetidin-2-yl]-3-prop-2-enoxyphenyl]prop-2-ynyl]propanedioic acid

2-[3-[4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(5-oxo-5-phenylmethoxy-4-phenylmethoxycarbonylpent-1-ynyl)phenyl]azetidin-2-yl]-3-prop-2-enoxyphenyl]prop-2-ynyl]propanedioic acid (PubChem CID 87579128) has the molecular formula C59H60FNO11Si and a molecular weight of 1006.21 g/mol. Its IUPAC name is 2-[3-[4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(5-oxo-5-phenylmethoxy-4-phenylmethoxycarbonylpent-1-ynyl)phenyl]azetidin-2-yl]-3-prop-2-enoxyphenyl]prop-2-ynyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(5-oxo-5-phenylmethoxy-4-phenylmethoxycarbonylpent-1-ynyl)phenyl]azetidin-2-yl]-3-prop-2-enoxyphenyl]prop-2-ynyl]propanedioic acid
• PubChem CID: 87579128
• Molecular Formula: C59H60FNO11Si
• Molecular Weight: 1006.21 g/mol
• Exact Mass: 1005.39
• IUPAC Name: 2-[3-[4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(5-oxo-5-phenylmethoxy-4-phenylmethoxycarbonylpent-1-ynyl)phenyl]azetidin-2-yl]-3-prop-2-enoxyphenyl]prop-2-ynyl]propanedioic acid
• SMILES: C=CCOc1cc(C#CCC(C(=O)O)C(=O)O)ccc1[C@@H]1[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(F)cc2)C(=O)N1c1ccc(C#CCC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C59H60FNO11Si/c1-7-36-69-52-37-41(21-15-22-49(55(63)64)56(65)66)26-33-47(52)53-48(34-35-51(44-27-29-45(60)30-28-44)72-73(5,6)59(2,3)4)54(62)61(53)46-31-24-40(25-32-46)20-14-23-50(57(67)70-38-42-16-10-8-11-17-42)58(68)71-39-43-18-12-9-13-19-43/h7-13,16-19,24-33,37,48-51,53H,1,22-23,34-36,38-39H2,2-6H3,(H,63,64)(H,65,66)/t48-,51+,53-/m1/s1
• InChIKey: REIAJRICNNIDQM-HUCDIFKUSA-N
• XLogP: 11.01
• TPSA: 165.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.21
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(5-oxo-5-phenylmethoxy-4-phenylmethoxycarbonylpent-1-ynyl)phenyl]azetidin-2-yl]-3-prop-2-enoxyphenyl]prop-2-ynyl]propanedioic acid?

The IUPAC name of 2-[3-[4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(5-oxo-5-phenylmethoxy-4-phenylmethoxycarbonylpent-1-ynyl)phenyl]azetidin-2-yl]-3-prop-2-enoxyphenyl]prop-2-ynyl]propanedioic acid (CID 87579128) is 2-[3-[4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(5-oxo-5-phenylmethoxy-4-phenylmethoxycarbonylpent-1-ynyl)phenyl]azetidin-2-yl]-3-prop-2-enoxyphenyl]prop-2-ynyl]propanedioic acid.

What is the SMILES notation for 2-[3-[4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(5-oxo-5-phenylmethoxy-4-phenylmethoxycarbonylpent-1-ynyl)phenyl]azetidin-2-yl]-3-prop-2-enoxyphenyl]prop-2-ynyl]propanedioic acid?

The canonical SMILES for 2-[3-[4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(5-oxo-5-phenylmethoxy-4-phenylmethoxycarbonylpent-1-ynyl)phenyl]azetidin-2-yl]-3-prop-2-enoxyphenyl]prop-2-ynyl]propanedioic acid is C=CCOc1cc(C#CCC(C(=O)O)C(=O)O)ccc1[C@@H]1[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(F)cc2)C(=O)N1c1ccc(C#CCC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1.

What is the InChIKey of 2-[3-[4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(5-oxo-5-phenylmethoxy-4-phenylmethoxycarbonylpent-1-ynyl)phenyl]azetidin-2-yl]-3-prop-2-enoxyphenyl]prop-2-ynyl]propanedioic acid?

The InChIKey is REIAJRICNNIDQM-HUCDIFKUSA-N. The full InChI is InChI=1S/C59H60FNO11Si/c1-7-36-69-52-37-41(21-15-22-49(55(63)64)56(65)66)26-33-47(52)53-48(34-35-51(44-27-29-45(60)30-28-44)72-73(5,6)59(2,3)4)54(62)61(53)46-31-24-40(25-32-46)20-14-23-50(57(67)70-38-42-16-10-8-11-17-42)58(68)71-39-43-18-12-9-13-19-43/h7-13,16-19,24-33,37,48-51,53H,1,22-23,34-36,38-39H2,2-6H3,(H,63,64)(H,65,66)/t48-,51+,53-/m1/s1.

What are the key properties of 2-[3-[4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(5-oxo-5-phenylmethoxy-4-phenylmethoxycarbonylpent-1-ynyl)phenyl]azetidin-2-yl]-3-prop-2-enoxyphenyl]prop-2-ynyl]propanedioic acid?

2-[3-[4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(5-oxo-5-phenylmethoxy-4-phenylmethoxycarbonylpent-1-ynyl)phenyl]azetidin-2-yl]-3-prop-2-enoxyphenyl]prop-2-ynyl]propanedioic acid has a molecular weight of 1006.21 g/mol, XLogP of 11.01, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(5-oxo-5-phenylmethoxy-4-phenylmethoxycarbonylpent-1-ynyl)phenyl]azetidin-2-yl]-3-prop-2-enoxyphenyl]prop-2-ynyl]propanedioic acid is sourced from PubChem (CID 87579128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).