[3-[[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate

C38H48F3N4O7P — CID 140662779

About [3-[[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate

[3-[[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate (PubChem CID 140662779) has the molecular formula C38H48F3N4O7P and a molecular weight of 760.79 g/mol. Its IUPAC name is [3-[[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate
• PubChem CID: 140662779
• Molecular Formula: C38H48F3N4O7P
• Molecular Weight: 760.79 g/mol
• Exact Mass: 760.32
• IUPAC Name: [3-[[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate
• SMILES: CN(CCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CN(C)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H48F3N4O7P/c1-36(2,3)50-34(48)42-33(43-35(49)51-37(4,5)6)45(8)27-31(46)44(7)25-18-26-53(28-19-12-9-13-20-28,29-21-14-10-15-22-29,30-23-16-11-17-24-30)52-32(47)38(39,40)41/h9-17,19-24H,18,25-27H2,1-8H3,(H,42,43,48,49)
• InChIKey: JQMNNVOPFWAKQF-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 126.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.79
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate (CID 140662779) is [3-[[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate is CN(CCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CN(C)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of [3-[[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?

The InChIKey is JQMNNVOPFWAKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48F3N4O7P/c1-36(2,3)50-34(48)42-33(43-35(49)51-37(4,5)6)45(8)27-31(46)44(7)25-18-26-53(28-19-12-9-13-20-28,29-21-14-10-15-22-29,30-23-16-11-17-24-30)52-32(47)38(39,40)41/h9-17,19-24H,18,25-27H2,1-8H3,(H,42,43,48,49).

What are the key properties of [3-[[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?

[3-[[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate has a molecular weight of 760.79 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140662779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).