(2,3,4,5,6-pentafluorophenyl) (2S)-2-methyl-3-[5-[3-[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate

C58H59F5N2O9 — CID 58892936

About (2,3,4,5,6-pentafluorophenyl) (2S)-2-methyl-3-[5-[3-[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate

(2,3,4,5,6-pentafluorophenyl) (2S)-2-methyl-3-[5-[3-[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate (PubChem CID 58892936) has the molecular formula C58H59F5N2O9 and a molecular weight of 1023.10 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S)-2-methyl-3-[5-[3-[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) (2S)-2-methyl-3-[5-[3-[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate
• PubChem CID: 58892936
• Molecular Formula: C58H59F5N2O9
• Molecular Weight: 1023.10 g/mol
• Exact Mass: 1022.41
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) (2S)-2-methyl-3-[5-[3-[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate
• SMILES: CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](Cc1cc(-c2ccc(OCc3ccccc3)c(C[C@H](C)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)ccc1OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C58H59F5N2O9/c1-7-8-24-44(64-57(69)74-58(3,4)5)54(66)65(6)45(56(68)72-35-39-22-16-11-17-23-39)32-43-31-41(26-28-47(43)71-34-38-20-14-10-15-21-38)40-25-27-46(70-33-37-18-12-9-13-19-37)42(30-40)29-36(2)55(67)73-53-51(62)49(60)48(59)50(61)52(53)63/h9-23,25-28,30-31,36,44-45H,7-8,24,29,32-35H2,1-6H3,(H,64,69)/t36-,44-,45-/m0/s1
• InChIKey: ZKJZWAJWEIIYRI-LRWUYXJUSA-N
• XLogP: 12.19
• TPSA: 129.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.10
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-2-methyl-3-[5-[3-[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-2-methyl-3-[5-[3-[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate (CID 58892936) is (2,3,4,5,6-pentafluorophenyl) (2S)-2-methyl-3-[5-[3-[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S)-2-methyl-3-[5-[3-[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S)-2-methyl-3-[5-[3-[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate is CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](Cc1cc(-c2ccc(OCc3ccccc3)c(C[C@H](C)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)ccc1OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S)-2-methyl-3-[5-[3-[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate?

The InChIKey is ZKJZWAJWEIIYRI-LRWUYXJUSA-N. The full InChI is InChI=1S/C58H59F5N2O9/c1-7-8-24-44(64-57(69)74-58(3,4)5)54(66)65(6)45(56(68)72-35-39-22-16-11-17-23-39)32-43-31-41(26-28-47(43)71-34-38-20-14-10-15-21-38)40-25-27-46(70-33-37-18-12-9-13-19-37)42(30-40)29-36(2)55(67)73-53-51(62)49(60)48(59)50(61)52(53)63/h9-23,25-28,30-31,36,44-45H,7-8,24,29,32-35H2,1-6H3,(H,64,69)/t36-,44-,45-/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S)-2-methyl-3-[5-[3-[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate?

(2,3,4,5,6-pentafluorophenyl) (2S)-2-methyl-3-[5-[3-[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate has a molecular weight of 1023.10 g/mol, XLogP of 12.19, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) (2S)-2-methyl-3-[5-[3-[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate is sourced from PubChem (CID 58892936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).