[[4-[(E)-4-[[(2S)-1-[(1R,2S,5S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid

C39H53F2N4O8P — CID 166013029

About [[4-[(E)-4-[[(2S)-1-[(1R,2S,5S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid

[[4-[(E)-4-[[(2S)-1-[(1R,2S,5S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 166013029) has the molecular formula C39H53F2N4O8P and a molecular weight of 774.84 g/mol. Its IUPAC name is [[4-[(E)-4-[[(2S)-1-[(1R,2S,5S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[4-[(E)-4-[[(2S)-1-[(1R,2S,5S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid
• PubChem CID: 166013029
• Molecular Formula: C39H53F2N4O8P
• Molecular Weight: 774.84 g/mol
• Exact Mass: 774.36
• IUPAC Name: [[4-[(E)-4-[[(2S)-1-[(1R,2S,5S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid
• SMILES: CCCC[C@H](NC(=O)/C=C(\C)c1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)[C@@H](C)OCc1ccc(C(C)C)cc1
• InChI: InChI=1S/C39H53F2N4O8P/c1-6-7-8-33(43-35(47)19-24(4)28-13-15-30(16-14-28)39(40,41)54(50,51)52)38(49)45-21-29-20-31(29)36(45)37(48)44-32(17-18-34(42)46)25(5)53-22-26-9-11-27(12-10-26)23(2)3/h9-16,19,23,25,29,31-33,36H,6-8,17-18,20-22H2,1-5H3,(H2,42,46)(H,43,47)(H,44,48)(H2,50,51,52)/b24-19+/t25-,29-,31-,32+,33+,36+/m1/s1
• InChIKey: QGOSYQRVAHULIS-JHLQDRGCSA-N
• XLogP: 5.32
• TPSA: 188.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.84
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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)-4-[[(2S)-1-[(1R,2S,5S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[4-[(E)-4-[[(2S)-1-[(1R,2S,5S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid (CID 166013029) is [[4-[(E)-4-[[(2S)-1-[(1R,2S,5S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[4-[(E)-4-[[(2S)-1-[(1R,2S,5S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[4-[(E)-4-[[(2S)-1-[(1R,2S,5S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid is CCCC[C@H](NC(=O)/C=C(\C)c1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)[C@@H](C)OCc1ccc(C(C)C)cc1.

What is the InChIKey of [[4-[(E)-4-[[(2S)-1-[(1R,2S,5S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid?

The InChIKey is QGOSYQRVAHULIS-JHLQDRGCSA-N. The full InChI is InChI=1S/C39H53F2N4O8P/c1-6-7-8-33(43-35(47)19-24(4)28-13-15-30(16-14-28)39(40,41)54(50,51)52)38(49)45-21-29-20-31(29)36(45)37(48)44-32(17-18-34(42)46)25(5)53-22-26-9-11-27(12-10-26)23(2)3/h9-16,19,23,25,29,31-33,36H,6-8,17-18,20-22H2,1-5H3,(H2,42,46)(H,43,47)(H,44,48)(H2,50,51,52)/b24-19+/t25-,29-,31-,32+,33+,36+/m1/s1.

What are the key properties of [[4-[(E)-4-[[(2S)-1-[(1R,2S,5S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid?

[[4-[(E)-4-[[(2S)-1-[(1R,2S,5S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 774.84 g/mol, XLogP of 5.32, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(E)-4-[[(2S)-1-[(1R,2S,5S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 166013029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).