methyl 2-[1-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate

C35H46Cl2N2O7 — CID 77394636

About methyl 2-[1-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate

methyl 2-[1-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate (PubChem CID 77394636) has the molecular formula C35H46Cl2N2O7 and a molecular weight of 677.67 g/mol. Its IUPAC name is methyl 2-[1-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
• PubChem CID: 77394636
• Molecular Formula: C35H46Cl2N2O7
• Molecular Weight: 677.67 g/mol
• Exact Mass: 676.27
• IUPAC Name: methyl 2-[1-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
• SMILES: CCC(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N1C(=O)C(C)(CC(=O)OC)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C35H46Cl2N2O7/c1-10-26(21-38(31(42)45-33(2,3)4)32(43)46-34(5,6)7)39-29(22-14-16-24(36)17-15-22)27(23-12-11-13-25(37)18-23)19-35(8,30(39)41)20-28(40)44-9/h11-18,26-27,29H,10,19-21H2,1-9H3
• InChIKey: ZPARIIYRLLLACW-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 102.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.67
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate?

The IUPAC name of methyl 2-[1-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate (CID 77394636) is methyl 2-[1-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[1-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate?

The canonical SMILES for methyl 2-[1-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate is CCC(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N1C(=O)C(C)(CC(=O)OC)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.

What is the InChIKey of methyl 2-[1-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate?

The InChIKey is ZPARIIYRLLLACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46Cl2N2O7/c1-10-26(21-38(31(42)45-33(2,3)4)32(43)46-34(5,6)7)39-29(22-14-16-24(36)17-15-22)27(23-12-11-13-25(37)18-23)19-35(8,30(39)41)20-28(40)44-9/h11-18,26-27,29H,10,19-21H2,1-9H3.

What are the key properties of methyl 2-[1-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate?

methyl 2-[1-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate has a molecular weight of 677.67 g/mol, XLogP of 8.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate is sourced from PubChem (CID 77394636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).