2-[1-[8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;[1-[9-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]nonyl]piperidin-4-yl] N-benzhydrylcarbamate;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]azanium;[1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C164H195N16O14+ — CID 159161074

IUPAC2-[1-[8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;[1-[9-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]nonyl]piperidin-4-yl] N-benzhydrylcarbamate;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]azanium;[1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESC=C(CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.CN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccc(CN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1.NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCCCCCCCN2CCC(C(C(N)=O)(c3ccccc3)c3ccccc3)C2)C1.O=C(NC(c1ccccc1)c1ccccc1)OC1CCN(CCCCCCCCCN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C47H60N4O4.C44H54N4O2.C38H40N4O4.C35H40N4O4/c52-46(48-44(38-20-10-6-11-21-38)39-22-12-7-13-23-39)54-42-28-34-50(35-29-42)32-18-4-2-1-3-5-19-33-51-36-30-43(31-37-51)55-47(53)49-45(40-24-14-8-15-25-40)41-26-16-9-17-27-41;45-41(49)43(35-19-9-5-10-20-35,36-21-11-6-12-22-36)39-27-31-47(33-39)29-17-3-1-2-4-18-30-48-32-28-40(34-48)44(42(46)50,37-23-13-7-14-24-37)38-25-15-8-16-26-38;1-40(22-9-23-42-36(43)33-13-5-6-14-34(33)37(42)44)26-28-16-18-29(19-17-28)27-41-24-20-31(21-25-41)46-38(45)39-35-15-8-7-12-32(35)30-10-3-2-4-11-30;1-26(25-39(2,3)23-11-20-38-33(40)30-15-7-8-16-31(30)34(38)41)24-37-21-18-28(19-22-37)43-35(42)36-32-17-10-9-14-29(32)27-12-5-4-6-13-27/h6-17,20-27,42-45H,1-5,18-19,28-37H2,(H,48,52)(H,49,53);5-16,19-26,39-40H,1-4,17-18,27-34H2,(H2,45,49)(H2,46,50);2-8,10-19,31H,9,20-27H2,1H3,(H,39,45);4-10,12-17,28H,1,11,18-25H2,2-3H3/p+1
InChIKeyBJLSHLRXXNBFFB-UHFFFAOYSA-O
MW2614.46 g/mol
LogP28.96
Rot. Bonds57

About 2-[1-[8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;[1-[9-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]nonyl]piperidin-4-yl] N-benzhydrylcarbamate;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]azanium;[1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

2-[1-[8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;[1-[9-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]nonyl]piperidin-4-yl] N-benzhydrylcarbamate;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]azanium;[1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 159161074) has the molecular formula C164H195N16O14+ and a molecular weight of 2614.46 g/mol. Its IUPAC name is 2-[1-[8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;[1-[9-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]nonyl]piperidin-4-yl] N-benzhydrylcarbamate;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]azanium;[1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name2-[1-[8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;[1-[9-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]nonyl]piperidin-4-yl] N-benzhydrylcarbamate;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]azanium;[1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID159161074
Molecular FormulaC164H195N16O14+
Molecular Weight2614.46 g/mol
Exact Mass2612.50
IUPAC Name2-[1-[8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;[1-[9-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]nonyl]piperidin-4-yl] N-benzhydrylcarbamate;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]azanium;[1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESC=C(CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.CN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccc(CN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1.NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCCCCCCCN2CCC(C(C(N)=O)(c3ccccc3)c3ccccc3)C2)C1.O=C(NC(c1ccccc1)c1ccccc1)OC1CCN(CCCCCCCCCN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C47H60N4O4.C44H54N4O2.C38H40N4O4.C35H40N4O4/c52-46(48-44(38-20-10-6-11-21-38)39-22-12-7-13-23-39)54-42-28-34-50(35-29-42)32-18-4-2-1-3-5-19-33-51-36-30-43(31-37-51)55-47(53)49-45(40-24-14-8-15-25-40)41-26-16-9-17-27-41;45-41(49)43(35-19-9-5-10-20-35,36-21-11-6-12-22-36)39-27-31-47(33-39)29-17-3-1-2-4-18-30-48-32-28-40(34-48)44(42(46)50,37-23-13-7-14-24-37)38-25-15-8-16-26-38;1-40(22-9-23-42-36(43)33-13-5-6-14-34(33)37(42)44)26-28-16-18-29(19-17-28)27-41-24-20-31(21-25-41)46-38(45)39-35-15-8-7-12-32(35)30-10-3-2-4-11-30;1-26(25-39(2,3)23-11-20-38-33(40)30-15-7-8-16-31(30)34(38)41)24-37-21-18-28(19-22-37)43-35(42)36-32-17-10-9-14-29(32)27-12-5-4-6-13-27/h6-17,20-27,42-45H,1-5,18-19,28-37H2,(H,48,52)(H,49,53);5-16,19-26,39-40H,1-4,17-18,27-34H2,(H2,45,49)(H2,46,50);2-8,10-19,31H,9,20-27H2,1H3,(H,39,45);4-10,12-17,28H,1,11,18-25H2,2-3H3/p+1
InChIKeyBJLSHLRXXNBFFB-UHFFFAOYSA-O
XLogP28.96
TPSA336.94 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds57
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002614.46
LogP ≤ 528.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[1-[8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;[1-[9-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]nonyl]piperidin-4-yl] N-benzhydrylcarbamate;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]azanium;[1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;[1-[9-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]nonyl]piperidin-4-yl] N-benzhydrylcarbamate;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]azanium;[1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of 2-[1-[8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;[1-[9-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]nonyl]piperidin-4-yl] N-benzhydrylcarbamate;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]azanium;[1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 159161074) is 2-[1-[8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;[1-[9-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]nonyl]piperidin-4-yl] N-benzhydrylcarbamate;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]azanium;[1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for 2-[1-[8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;[1-[9-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]nonyl]piperidin-4-yl] N-benzhydrylcarbamate;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]azanium;[1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for 2-[1-[8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;[1-[9-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]nonyl]piperidin-4-yl] N-benzhydrylcarbamate;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]azanium;[1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is C=C(CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.CN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccc(CN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1.NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCCCCCCCN2CCC(C(C(N)=O)(c3ccccc3)c3ccccc3)C2)C1.O=C(NC(c1ccccc1)c1ccccc1)OC1CCN(CCCCCCCCCN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)CC1.
What is the InChIKey of 2-[1-[8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;[1-[9-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]nonyl]piperidin-4-yl] N-benzhydrylcarbamate;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]azanium;[1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is BJLSHLRXXNBFFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H60N4O4.C44H54N4O2.C38H40N4O4.C35H40N4O4/c52-46(48-44(38-20-10-6-11-21-38)39-22-12-7-13-23-39)54-42-28-34-50(35-29-42)32-18-4-2-1-3-5-19-33-51-36-30-43(31-37-51)55-47(53)49-45(40-24-14-8-15-25-40)41-26-16-9-17-27-41;45-41(49)43(35-19-9-5-10-20-35,36-21-11-6-12-22-36)39-27-31-47(33-39)29-17-3-1-2-4-18-30-48-32-28-40(34-48)44(42(46)50,37-23-13-7-14-24-37)38-25-15-8-16-26-38;1-40(22-9-23-42-36(43)33-13-5-6-14-34(33)37(42)44)26-28-16-18-29(19-17-28)27-41-24-20-31(21-25-41)46-38(45)39-35-15-8-7-12-32(35)30-10-3-2-4-11-30;1-26(25-39(2,3)23-11-20-38-33(40)30-15-7-8-16-31(30)34(38)41)24-37-21-18-28(19-22-37)43-35(42)36-32-17-10-9-14-29(32)27-12-5-4-6-13-27/h6-17,20-27,42-45H,1-5,18-19,28-37H2,(H,48,52)(H,49,53);5-16,19-26,39-40H,1-4,17-18,27-34H2,(H2,45,49)(H2,46,50);2-8,10-19,31H,9,20-27H2,1H3,(H,39,45);4-10,12-17,28H,1,11,18-25H2,2-3H3/p+1.
What are the key properties of 2-[1-[8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;[1-[9-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]nonyl]piperidin-4-yl] N-benzhydrylcarbamate;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]azanium;[1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
2-[1-[8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;[1-[9-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]nonyl]piperidin-4-yl] N-benzhydrylcarbamate;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]azanium;[1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 2614.46 g/mol, XLogP of 28.96, 57 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;[1-[9-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]nonyl]piperidin-4-yl] N-benzhydrylcarbamate;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]azanium;[1-[[4-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 159161074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).