2-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl-(4-methylphenyl)sulfonylamino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[2,3-dihydroxy-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]butyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[(2-ethylphenyl)methoxy]hexyl-dimethyl-[2-[2-[2-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium;[1-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C167H222N15O21S+3 — CID 157476324

IUPAC2-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl-(4-methylphenyl)sulfonylamino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[2,3-dihydroxy-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]butyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[(2-ethylphenyl)methoxy]hexyl-dimethyl-[2-[2-[2-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium;[1-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCCc1ccccc1COCCCCCC[N+](C)(C)CCOCCOCCOCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.COc1ccccc1COCCCCCC[N+](C)(C)CCN(CCN1CCC(C(C(N)=O)(c2ccccc2)c2ccccc2)C1)S(=O)(=O)c1ccc(C)cc1.C[N+](C)(CCCN1C(=O)c2ccccc2C1=O)CC(O)C(O)CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)CC1
InChIInChI=1S/C45H60N4O5S.C44H54N4O4.C43H63N3O6.C35H42N4O6/c1-37-23-25-42(26-24-37)55(51,52)48(31-33-49(2,3)32-15-5-6-16-34-54-36-38-17-13-14-22-43(38)53-4)30-29-47-28-27-41(35-47)45(44(46)50,39-18-9-7-10-19-39)40-20-11-8-12-21-40;49-43(45-41-23-13-11-21-39(41)35-17-7-5-8-18-35)51-37-25-31-47(32-26-37)29-15-3-1-2-4-16-30-48-33-27-38(28-34-48)52-44(50)46-42-24-14-12-22-40(42)36-19-9-6-10-20-36;1-4-37-16-10-11-19-39(37)36-51-29-15-6-5-14-27-46(2,3)28-31-49-33-35-50-34-32-48-30-26-45-24-22-40(23-25-45)52-43(47)44-42-21-13-12-20-41(42)38-17-8-7-9-18-38;1-39(2,22-10-19-38-33(42)28-14-6-7-15-29(28)34(38)43)24-32(41)31(40)23-37-20-17-26(18-21-37)45-35(44)36-30-16-9-8-13-27(30)25-11-4-3-5-12-25/h7-14,17-26,41H,5-6,15-16,27-36H2,1-4H3,(H-,46,50);5-14,17-24,37-38H,1-4,15-16,25-34H2,(H,45,49)(H,46,50);7-13,16-21,40H,4-6,14-15,22-36H2,1-3H3;3-9,11-16,26,31-32,40-41H,10,17-24H2,1-2H3/p+3
InChIKeyOULFJOCEEHUICF-UHFFFAOYSA-Q
MW2807.76 g/mol
LogP28.41
Rot. Bonds74

About 2-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl-(4-methylphenyl)sulfonylamino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[2,3-dihydroxy-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]butyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[(2-ethylphenyl)methoxy]hexyl-dimethyl-[2-[2-[2-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium;[1-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

2-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl-(4-methylphenyl)sulfonylamino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[2,3-dihydroxy-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]butyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[(2-ethylphenyl)methoxy]hexyl-dimethyl-[2-[2-[2-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium;[1-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 157476324) has the molecular formula C167H222N15O21S+3 and a molecular weight of 2807.76 g/mol. Its IUPAC name is 2-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl-(4-methylphenyl)sulfonylamino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[2,3-dihydroxy-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]butyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[(2-ethylphenyl)methoxy]hexyl-dimethyl-[2-[2-[2-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium;[1-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name2-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl-(4-methylphenyl)sulfonylamino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[2,3-dihydroxy-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]butyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[(2-ethylphenyl)methoxy]hexyl-dimethyl-[2-[2-[2-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium;[1-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID157476324
Molecular FormulaC167H222N15O21S+3
Molecular Weight2807.76 g/mol
Exact Mass2805.65
IUPAC Name2-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl-(4-methylphenyl)sulfonylamino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[2,3-dihydroxy-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]butyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[(2-ethylphenyl)methoxy]hexyl-dimethyl-[2-[2-[2-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium;[1-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCCc1ccccc1COCCCCCC[N+](C)(C)CCOCCOCCOCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.COc1ccccc1COCCCCCC[N+](C)(C)CCN(CCN1CCC(C(C(N)=O)(c2ccccc2)c2ccccc2)C1)S(=O)(=O)c1ccc(C)cc1.C[N+](C)(CCCN1C(=O)c2ccccc2C1=O)CC(O)C(O)CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)CC1
InChIInChI=1S/C45H60N4O5S.C44H54N4O4.C43H63N3O6.C35H42N4O6/c1-37-23-25-42(26-24-37)55(51,52)48(31-33-49(2,3)32-15-5-6-16-34-54-36-38-17-13-14-22-43(38)53-4)30-29-47-28-27-41(35-47)45(44(46)50,39-18-9-7-10-19-39)40-20-11-8-12-21-40;49-43(45-41-23-13-11-21-39(41)35-17-7-5-8-18-35)51-37-25-31-47(32-26-37)29-15-3-1-2-4-16-30-48-33-27-38(28-34-48)52-44(50)46-42-24-14-12-22-40(42)36-19-9-6-10-20-36;1-4-37-16-10-11-19-39(37)36-51-29-15-6-5-14-27-46(2,3)28-31-49-33-35-50-34-32-48-30-26-45-24-22-40(23-25-45)52-43(47)44-42-21-13-12-20-41(42)38-17-8-7-9-18-38;1-39(2,22-10-19-38-33(42)28-14-6-7-15-29(28)34(38)43)24-32(41)31(40)23-37-20-17-26(18-21-37)45-35(44)36-30-16-9-8-13-27(30)25-11-4-3-5-12-25/h7-14,17-26,41H,5-6,15-16,27-36H2,1-4H3,(H-,46,50);5-14,17-24,37-38H,1-4,15-16,25-34H2,(H,45,49)(H,46,50);7-13,16-21,40H,4-6,14-15,22-36H2,1-3H3;3-9,11-16,26,31-32,40-41H,10,17-24H2,1-2H3/p+3
InChIKeyOULFJOCEEHUICF-UHFFFAOYSA-Q
XLogP28.41
TPSA383.21 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds74
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002807.76
LogP ≤ 528.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl-(4-methylphenyl)sulfonylamino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[2,3-dihydroxy-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]butyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[(2-ethylphenyl)methoxy]hexyl-dimethyl-[2-[2-[2-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium;[1-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl-(4-methylphenyl)sulfonylamino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[2,3-dihydroxy-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]butyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[(2-ethylphenyl)methoxy]hexyl-dimethyl-[2-[2-[2-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium;[1-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of 2-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl-(4-methylphenyl)sulfonylamino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[2,3-dihydroxy-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]butyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[(2-ethylphenyl)methoxy]hexyl-dimethyl-[2-[2-[2-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium;[1-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 157476324) is 2-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl-(4-methylphenyl)sulfonylamino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[2,3-dihydroxy-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]butyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[(2-ethylphenyl)methoxy]hexyl-dimethyl-[2-[2-[2-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium;[1-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for 2-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl-(4-methylphenyl)sulfonylamino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[2,3-dihydroxy-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]butyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[(2-ethylphenyl)methoxy]hexyl-dimethyl-[2-[2-[2-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium;[1-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for 2-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl-(4-methylphenyl)sulfonylamino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[2,3-dihydroxy-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]butyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[(2-ethylphenyl)methoxy]hexyl-dimethyl-[2-[2-[2-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium;[1-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CCc1ccccc1COCCCCCC[N+](C)(C)CCOCCOCCOCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.COc1ccccc1COCCCCCC[N+](C)(C)CCN(CCN1CCC(C(C(N)=O)(c2ccccc2)c2ccccc2)C1)S(=O)(=O)c1ccc(C)cc1.C[N+](C)(CCCN1C(=O)c2ccccc2C1=O)CC(O)C(O)CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)CC1.
What is the InChIKey of 2-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl-(4-methylphenyl)sulfonylamino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[2,3-dihydroxy-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]butyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[(2-ethylphenyl)methoxy]hexyl-dimethyl-[2-[2-[2-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium;[1-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is OULFJOCEEHUICF-UHFFFAOYSA-Q. The full InChI is InChI=1S/C45H60N4O5S.C44H54N4O4.C43H63N3O6.C35H42N4O6/c1-37-23-25-42(26-24-37)55(51,52)48(31-33-49(2,3)32-15-5-6-16-34-54-36-38-17-13-14-22-43(38)53-4)30-29-47-28-27-41(35-47)45(44(46)50,39-18-9-7-10-19-39)40-20-11-8-12-21-40;49-43(45-41-23-13-11-21-39(41)35-17-7-5-8-18-35)51-37-25-31-47(32-26-37)29-15-3-1-2-4-16-30-48-33-27-38(28-34-48)52-44(50)46-42-24-14-12-22-40(42)36-19-9-6-10-20-36;1-4-37-16-10-11-19-39(37)36-51-29-15-6-5-14-27-46(2,3)28-31-49-33-35-50-34-32-48-30-26-45-24-22-40(23-25-45)52-43(47)44-42-21-13-12-20-41(42)38-17-8-7-9-18-38;1-39(2,22-10-19-38-33(42)28-14-6-7-15-29(28)34(38)43)24-32(41)31(40)23-37-20-17-26(18-21-37)45-35(44)36-30-16-9-8-13-27(30)25-11-4-3-5-12-25/h7-14,17-26,41H,5-6,15-16,27-36H2,1-4H3,(H-,46,50);5-14,17-24,37-38H,1-4,15-16,25-34H2,(H,45,49)(H,46,50);7-13,16-21,40H,4-6,14-15,22-36H2,1-3H3;3-9,11-16,26,31-32,40-41H,10,17-24H2,1-2H3/p+3.
What are the key properties of 2-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl-(4-methylphenyl)sulfonylamino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[2,3-dihydroxy-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]butyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[(2-ethylphenyl)methoxy]hexyl-dimethyl-[2-[2-[2-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium;[1-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
2-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl-(4-methylphenyl)sulfonylamino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[2,3-dihydroxy-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]butyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[(2-ethylphenyl)methoxy]hexyl-dimethyl-[2-[2-[2-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium;[1-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 2807.76 g/mol, XLogP of 28.41, 74 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl-(4-methylphenyl)sulfonylamino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[2,3-dihydroxy-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]butyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[(2-ethylphenyl)methoxy]hexyl-dimethyl-[2-[2-[2-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium;[1-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 157476324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).