[[4-[(E)-5-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[[4-[3-(3-aminopropoxy)propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid

C44H55F2N4O9P — CID 167640831

About [[4-[(E)-5-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[[4-[3-(3-aminopropoxy)propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid

[[4-[(E)-5-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[[4-[3-(3-aminopropoxy)propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 167640831) has the molecular formula C44H55F2N4O9P and a molecular weight of 852.91 g/mol. Its IUPAC name is [[4-[(E)-5-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[[4-[3-(3-aminopropoxy)propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[4-[(E)-5-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[[4-[3-(3-aminopropoxy)propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid
• PubChem CID: 167640831
• Molecular Formula: C44H55F2N4O9P
• Molecular Weight: 852.91 g/mol
• Exact Mass: 852.37
• IUPAC Name: [[4-[(E)-5-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[[4-[3-(3-aminopropoxy)propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid
• SMILES: C/C(=C\C(=O)C[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CCC(N)=O)[C@@H](C)OCc1ccc(CCCOCCCN)cc1)C3)c1ccc(C(F)(F)P(=O)(O)O)cc1
• InChI: InChI=1S/C44H55F2N4O9P/c1-28(32-15-17-36(18-16-32)44(45,46)60(55,56)57)24-37(51)25-35-14-13-33-7-3-8-34-26-39(50(41(33)34)43(35)54)42(53)49-38(19-20-40(48)52)29(2)59-27-31-11-9-30(10-12-31)6-4-22-58-23-5-21-47/h3,7-12,15-18,24,29,35,38-39H,4-6,13-14,19-23,25-27,47H2,1-2H3,(H2,48,52)(H,49,53)(H2,55,56,57)/b28-24+/t29-,35-,38+,39+/m1/s1
• InChIKey: PDFWAOYQQMLMGX-GRDBKWOHSA-N
• XLogP: 5.45
• TPSA: 211.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.91
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[(E)-5-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[[4-[3-(3-aminopropoxy)propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[4-[(E)-5-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[[4-[3-(3-aminopropoxy)propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid (CID 167640831) is [[4-[(E)-5-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[[4-[3-(3-aminopropoxy)propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[4-[(E)-5-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[[4-[3-(3-aminopropoxy)propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[4-[(E)-5-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[[4-[3-(3-aminopropoxy)propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid is C/C(=C\C(=O)C[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CCC(N)=O)[C@@H](C)OCc1ccc(CCCOCCCN)cc1)C3)c1ccc(C(F)(F)P(=O)(O)O)cc1.

What is the InChIKey of [[4-[(E)-5-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[[4-[3-(3-aminopropoxy)propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid?

The InChIKey is PDFWAOYQQMLMGX-GRDBKWOHSA-N. The full InChI is InChI=1S/C44H55F2N4O9P/c1-28(32-15-17-36(18-16-32)44(45,46)60(55,56)57)24-37(51)25-35-14-13-33-7-3-8-34-26-39(50(41(33)34)43(35)54)42(53)49-38(19-20-40(48)52)29(2)59-27-31-11-9-30(10-12-31)6-4-22-58-23-5-21-47/h3,7-12,15-18,24,29,35,38-39H,4-6,13-14,19-23,25-27,47H2,1-2H3,(H2,48,52)(H,49,53)(H2,55,56,57)/b28-24+/t29-,35-,38+,39+/m1/s1.

What are the key properties of [[4-[(E)-5-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[[4-[3-(3-aminopropoxy)propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid?

[[4-[(E)-5-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[[4-[3-(3-aminopropoxy)propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 852.91 g/mol, XLogP of 5.45, 22 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(E)-5-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[[4-[3-(3-aminopropoxy)propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 167640831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).