[3-[[2-(1-amino-3-cyclopropyl-1-oxopropan-2-yl)-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoate

C43H51F4N4O9P — CID 118322439

About [3-[[2-(1-amino-3-cyclopropyl-1-oxopropan-2-yl)-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoate

[3-[[2-(1-amino-3-cyclopropyl-1-oxopropan-2-yl)-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoate (PubChem CID 118322439) has the molecular formula C43H51F4N4O9P and a molecular weight of 874.87 g/mol. Its IUPAC name is [3-[[2-(1-amino-3-cyclopropyl-1-oxopropan-2-yl)-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoate.

Molecular Properties

• Compound Name: [3-[[2-(1-amino-3-cyclopropyl-1-oxopropan-2-yl)-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoate
• PubChem CID: 118322439
• Molecular Formula: C43H51F4N4O9P
• Molecular Weight: 874.87 g/mol
• Exact Mass: 874.33
• IUPAC Name: [3-[[2-(1-amino-3-cyclopropyl-1-oxopropan-2-yl)-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoate
• SMILES: CC(C)(C)OP(=O)(OCc1cccc(C(=O)OCN2C(=O)C(NC(=O)C(CCC(F)(F)F)C(CC3CC3)C(N)=O)N=C(c3ccccc3)c3cccc(F)c32)c1)OC(C)(C)C
• InChI: InChI=1S/C43H51F4N4O9P/c1-41(2,3)59-61(56,60-42(4,5)6)58-24-27-12-10-15-29(22-27)40(55)57-25-51-35-31(16-11-17-33(35)44)34(28-13-8-7-9-14-28)49-37(39(51)54)50-38(53)30(20-21-43(45,46)47)32(36(48)52)23-26-18-19-26/h7-17,22,26,30,32,37H,18-21,23-25H2,1-6H3,(H2,48,52)(H,50,53)
• InChIKey: GTUURJDKOBUTTO-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 175.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.87
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(1-amino-3-cyclopropyl-1-oxopropan-2-yl)-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoate?

The IUPAC name of [3-[[2-(1-amino-3-cyclopropyl-1-oxopropan-2-yl)-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoate (CID 118322439) is [3-[[2-(1-amino-3-cyclopropyl-1-oxopropan-2-yl)-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoate.

What is the SMILES notation for [3-[[2-(1-amino-3-cyclopropyl-1-oxopropan-2-yl)-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoate?

The canonical SMILES for [3-[[2-(1-amino-3-cyclopropyl-1-oxopropan-2-yl)-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoate is CC(C)(C)OP(=O)(OCc1cccc(C(=O)OCN2C(=O)C(NC(=O)C(CCC(F)(F)F)C(CC3CC3)C(N)=O)N=C(c3ccccc3)c3cccc(F)c32)c1)OC(C)(C)C.

What is the InChIKey of [3-[[2-(1-amino-3-cyclopropyl-1-oxopropan-2-yl)-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoate?

The InChIKey is GTUURJDKOBUTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51F4N4O9P/c1-41(2,3)59-61(56,60-42(4,5)6)58-24-27-12-10-15-29(22-27)40(55)57-25-51-35-31(16-11-17-33(35)44)34(28-13-8-7-9-14-28)49-37(39(51)54)50-38(53)30(20-21-43(45,46)47)32(36(48)52)23-26-18-19-26/h7-17,22,26,30,32,37H,18-21,23-25H2,1-6H3,(H2,48,52)(H,50,53).

What are the key properties of [3-[[2-(1-amino-3-cyclopropyl-1-oxopropan-2-yl)-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoate?

[3-[[2-(1-amino-3-cyclopropyl-1-oxopropan-2-yl)-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoate has a molecular weight of 874.87 g/mol, XLogP of 8.38, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-(1-amino-3-cyclopropyl-1-oxopropan-2-yl)-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoate is sourced from PubChem (CID 118322439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).