methyl 2-[2-fluoro-4-formyl-3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate

C32H40F4N2O7 — CID 175214497

About methyl 2-[2-fluoro-4-formyl-3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate

methyl 2-[2-fluoro-4-formyl-3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate (PubChem CID 175214497) has the molecular formula C32H40F4N2O7 and a molecular weight of 640.67 g/mol. Its IUPAC name is methyl 2-[2-fluoro-4-formyl-3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-fluoro-4-formyl-3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate
• PubChem CID: 175214497
• Molecular Formula: C32H40F4N2O7
• Molecular Weight: 640.67 g/mol
• Exact Mass: 640.28
• IUPAC Name: methyl 2-[2-fluoro-4-formyl-3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate
• SMILES: COC(=O)CN(C(=O)C(F)(F)F)c1c(OCc2ccccc2)cc(C=O)c(CC(CCCC(C)C)NC(=O)OC(C)(C)C)c1F
• InChI: InChI=1S/C32H40F4N2O7/c1-20(2)11-10-14-23(37-30(42)45-31(3,4)5)16-24-22(18-39)15-25(44-19-21-12-8-7-9-13-21)28(27(24)33)38(17-26(40)43-6)29(41)32(34,35)36/h7-9,12-13,15,18,20,23H,10-11,14,16-17,19H2,1-6H3,(H,37,42)
• InChIKey: AMOBPTPYKFVNBL-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.67
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-fluoro-4-formyl-3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate?

The IUPAC name of methyl 2-[2-fluoro-4-formyl-3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate (CID 175214497) is methyl 2-[2-fluoro-4-formyl-3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate.

What is the SMILES notation for methyl 2-[2-fluoro-4-formyl-3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate?

The canonical SMILES for methyl 2-[2-fluoro-4-formyl-3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate is COC(=O)CN(C(=O)C(F)(F)F)c1c(OCc2ccccc2)cc(C=O)c(CC(CCCC(C)C)NC(=O)OC(C)(C)C)c1F.

What is the InChIKey of methyl 2-[2-fluoro-4-formyl-3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate?

The InChIKey is AMOBPTPYKFVNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F4N2O7/c1-20(2)11-10-14-23(37-30(42)45-31(3,4)5)16-24-22(18-39)15-25(44-19-21-12-8-7-9-13-21)28(27(24)33)38(17-26(40)43-6)29(41)32(34,35)36/h7-9,12-13,15,18,20,23H,10-11,14,16-17,19H2,1-6H3,(H,37,42).

What are the key properties of methyl 2-[2-fluoro-4-formyl-3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate?

methyl 2-[2-fluoro-4-formyl-3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate has a molecular weight of 640.67 g/mol, XLogP of 6.55, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-fluoro-4-formyl-3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate is sourced from PubChem (CID 175214497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).