8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-N-[[4-[[[2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide;[1-[7-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C139H161N12O11+ — CID 161129682

About 8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-N-[[4-[[[2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide;[1-[7-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-N-[[4-[[[2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide;[1-[7-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 161129682) has the molecular formula C139H161N12O11+ and a molecular weight of 2175.89 g/mol. Its IUPAC name is 8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-N-[[4-[[[2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide;[1-[7-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: 8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-N-[[4-[[[2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide;[1-[7-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 161129682
• Molecular Formula: C139H161N12O11+
• Molecular Weight: 2175.89 g/mol
• Exact Mass: 2174.24
• IUPAC Name: 8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-N-[[4-[[[2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide;[1-[7-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CN(CCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCN1C(=O)c2ccccc2C1=O.C[N+](C)(CCCCCCCCN1CCC(C(C(N)=O)(c2ccccc2)c2ccccc2)C1)CCCN1C(=O)c2ccccc2C1=O.O=C(NCc1ccc(CNC(=O)C(c2ccccc2)(c2ccccc2)[C@@H]2CCN(CCc3ccc4c(c3)CCO4)C2)cc1)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
• InChI: InChI=1S/C64H66N4O4.C39H50N4O3.C36H44N4O4/c69-61(63(53-13-5-1-6-14-53,54-15-7-2-8-16-54)57-31-37-67(45-57)35-29-47-25-27-59-51(41-47)33-39-71-59)65-43-49-21-23-50(24-22-49)44-66-62(70)64(55-17-9-3-10-18-55,56-19-11-4-12-20-56)58-32-38-68(46-58)36-30-48-26-28-60-52(42-48)34-40-72-60;1-43(2,29-17-26-42-36(44)34-22-13-14-23-35(34)37(42)45)28-16-6-4-3-5-15-25-41-27-24-33(30-41)39(38(40)46,31-18-9-7-10-19-31)32-20-11-8-12-21-32;1-38(26-27-40-34(41)31-17-8-9-18-32(31)35(40)42)22-12-3-2-4-13-23-39-24-20-29(21-25-39)44-36(43)37-33-19-11-10-16-30(33)28-14-6-5-7-15-28/h1-28,41-42,57-58H,29-40,43-46H2,(H,65,69)(H,66,70);7-14,18-23,33H,3-6,15-17,24-30H2,1-2H3,(H-,40,46);5-11,14-19,29H,2-4,12-13,20-27H2,1H3,(H,37,43)/p+1/t57-,58-;;/m1../s1
• InChIKey: BHMQZVVUTIUGTI-NZILRPJCSA-O
• XLogP: 22.32
• TPSA: 249.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 49
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2175.89
LogP ≤ 5	22.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-N-[[4-[[[2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide;[1-[7-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of 8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-N-[[4-[[[2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide;[1-[7-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 161129682) is 8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-N-[[4-[[[2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide;[1-[7-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for 8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-N-[[4-[[[2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide;[1-[7-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for 8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-N-[[4-[[[2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide;[1-[7-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCN1C(=O)c2ccccc2C1=O.C[N+](C)(CCCCCCCCN1CCC(C(C(N)=O)(c2ccccc2)c2ccccc2)C1)CCCN1C(=O)c2ccccc2C1=O.O=C(NCc1ccc(CNC(=O)C(c2ccccc2)(c2ccccc2)[C@@H]2CCN(CCc3ccc4c(c3)CCO4)C2)cc1)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1.

What is the InChIKey of 8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-N-[[4-[[[2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide;[1-[7-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is BHMQZVVUTIUGTI-NZILRPJCSA-O. The full InChI is InChI=1S/C64H66N4O4.C39H50N4O3.C36H44N4O4/c69-61(63(53-13-5-1-6-14-53,54-15-7-2-8-16-54)57-31-37-67(45-57)35-29-47-25-27-59-51(41-47)33-39-71-59)65-43-49-21-23-50(24-22-49)44-66-62(70)64(55-17-9-3-10-18-55,56-19-11-4-12-20-56)58-32-38-68(46-58)36-30-48-26-28-60-52(42-48)34-40-72-60;1-43(2,29-17-26-42-36(44)34-22-13-14-23-35(34)37(42)45)28-16-6-4-3-5-15-25-41-27-24-33(30-41)39(38(40)46,31-18-9-7-10-19-31)32-20-11-8-12-21-32;1-38(26-27-40-34(41)31-17-8-9-18-32(31)35(40)42)22-12-3-2-4-13-23-39-24-20-29(21-25-39)44-36(43)37-33-19-11-10-16-30(33)28-14-6-5-7-15-28/h1-28,41-42,57-58H,29-40,43-46H2,(H,65,69)(H,66,70);7-14,18-23,33H,3-6,15-17,24-30H2,1-2H3,(H-,40,46);5-11,14-19,29H,2-4,12-13,20-27H2,1H3,(H,37,43)/p+1/t57-,58-;;/m1../s1.

What are the key properties of 8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-N-[[4-[[[2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide;[1-[7-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-N-[[4-[[[2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide;[1-[7-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 2175.89 g/mol, XLogP of 22.32, 49 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-N-[[4-[[[2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide;[1-[7-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 161129682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).