[[4-[(E)-4-[[(2S,11S)-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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid

C43H54F2N5O9P — CID 155188868

About [[4-[(E)-4-[[(2S,11S)-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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid

[[4-[(E)-4-[[(2S,11S)-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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 155188868) has the molecular formula C43H54F2N5O9P and a molecular weight of 853.90 g/mol. Its IUPAC name is [[4-[(E)-4-[[(2S,11S)-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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[4-[(E)-4-[[(2S,11S)-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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid
• PubChem CID: 155188868
• Molecular Formula: C43H54F2N5O9P
• Molecular Weight: 853.90 g/mol
• Exact Mass: 853.36
• IUPAC Name: [[4-[(E)-4-[[(2S,11S)-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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid
• SMILES: C/C(=C\C(=O)N[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/C43H54F2N5O9P/c1-27(31-13-16-34(17-14-31)43(44,45)60(55,56)57)24-39(52)48-36-18-15-32-7-3-8-33-25-37(50(40(32)33)42(36)54)41(53)49-35(19-20-38(47)51)28(2)59-26-30-11-9-29(10-12-30)6-4-22-58-23-5-21-46/h3,7-14,16-17,24,28,35-37H,4-6,15,18-23,25-26,46H2,1-2H3,(H2,47,51)(H,48,52)(H,49,53)(H2,55,56,57)/b27-24+/t28-,35+,36+,37+/m1/s1
• InChIKey: XRMXQKXPOIBSQP-UCQGVHQVSA-N
• XLogP: 4.36
• TPSA: 223.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.90
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	6
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)-4-[[(2S,11S)-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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[4-[(E)-4-[[(2S,11S)-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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid (CID 155188868) is [[4-[(E)-4-[[(2S,11S)-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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[4-[(E)-4-[[(2S,11S)-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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[4-[(E)-4-[[(2S,11S)-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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid is C/C(=C\C(=O)N[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)-4-[[(2S,11S)-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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid?

The InChIKey is XRMXQKXPOIBSQP-UCQGVHQVSA-N. The full InChI is InChI=1S/C43H54F2N5O9P/c1-27(31-13-16-34(17-14-31)43(44,45)60(55,56)57)24-39(52)48-36-18-15-32-7-3-8-33-25-37(50(40(32)33)42(36)54)41(53)49-35(19-20-38(47)51)28(2)59-26-30-11-9-29(10-12-30)6-4-22-58-23-5-21-46/h3,7-14,16-17,24,28,35-37H,4-6,15,18-23,25-26,46H2,1-2H3,(H2,47,51)(H,48,52)(H,49,53)(H2,55,56,57)/b27-24+/t28-,35+,36+,37+/m1/s1.

What are the key properties of [[4-[(E)-4-[[(2S,11S)-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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid?

[[4-[(E)-4-[[(2S,11S)-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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 853.90 g/mol, XLogP of 4.36, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(E)-4-[[(2S,11S)-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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 155188868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).