(2R)-1-acetyl-N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyrrolidine-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-5-sulfamoylpyrrole-2-carboxamide

C77H91N11O13S — CID 160566986

IUPAC(2R)-1-acetyl-N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyrrolidine-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-5-sulfamoylpyrrole-2-carboxamide
SMILESCOc1ccc([C@@H](CCCNC(=O)[C@H]2CCCN2C(C)=O)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNC(=O)c2ccc(S(N)(=O)=O)n2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C39H47N5O6.C38H44N6O7S/c1-26(28-11-6-5-7-12-28)41-21-23-42(24-22-41)32-14-8-13-30-36(32)39(48)44(38(30)47)31(29-17-18-34(49-3)35(25-29)50-4)15-9-19-40-37(46)33-16-10-20-43(33)27(2)45;1-25(26-10-6-5-7-11-26)42-20-22-43(23-21-42)30-13-8-12-28-35(30)38(47)44(37(28)46)29(27-15-17-32(50-3)33(24-27)51-4)14-9-19-40-36(45)31-16-18-34(41(31)2)52(39,48)49/h5-8,11-14,17-18,25-26,31,33H,9-10,15-16,19-24H2,1-4H3,(H,40,46);5-8,10-13,15-18,24-25,29H,9,14,19-23H2,1-4H3,(H,40,45)(H2,39,48,49)/t26-,31-,33-;25-,29-/m11/s1
InChIKeyRAAXKIRYWBDDQW-PWJUVAHESA-N
MW1410.71 g/mol
LogP8.95
Rot. Bonds25

About (2R)-1-acetyl-N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyrrolidine-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-5-sulfamoylpyrrole-2-carboxamide

(2R)-1-acetyl-N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyrrolidine-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-5-sulfamoylpyrrole-2-carboxamide (PubChem CID 160566986) has the molecular formula C77H91N11O13S and a molecular weight of 1410.71 g/mol. Its IUPAC name is (2R)-1-acetyl-N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyrrolidine-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-5-sulfamoylpyrrole-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-acetyl-N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyrrolidine-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-5-sulfamoylpyrrole-2-carboxamide
PubChem CID160566986
Molecular FormulaC77H91N11O13S
Molecular Weight1410.71 g/mol
Exact Mass1409.65
IUPAC Name(2R)-1-acetyl-N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyrrolidine-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-5-sulfamoylpyrrole-2-carboxamide
SMILESCOc1ccc([C@@H](CCCNC(=O)[C@H]2CCCN2C(C)=O)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNC(=O)c2ccc(S(N)(=O)=O)n2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C39H47N5O6.C38H44N6O7S/c1-26(28-11-6-5-7-12-28)41-21-23-42(24-22-41)32-14-8-13-30-36(32)39(48)44(38(30)47)31(29-17-18-34(49-3)35(25-29)50-4)15-9-19-40-37(46)33-16-10-20-43(33)27(2)45;1-25(26-10-6-5-7-11-26)42-20-22-43(23-21-42)30-13-8-12-28-35(30)38(47)44(37(28)46)29(27-15-17-32(50-3)33(24-27)51-4)14-9-19-40-36(45)31-16-18-34(41(31)2)52(39,48)49/h5-8,11-14,17-18,25-26,31,33H,9-10,15-16,19-24H2,1-4H3,(H,40,46);5-8,10-13,15-18,24-25,29H,9,14,19-23H2,1-4H3,(H,40,45)(H2,39,48,49)/t26-,31-,33-;25-,29-/m11/s1
InChIKeyRAAXKIRYWBDDQW-PWJUVAHESA-N
XLogP8.95
TPSA268.24 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001410.71
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2R)-1-acetyl-N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyrrolidine-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-5-sulfamoylpyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methylhexanamide
CID 70314425
tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]carbamate
CID 67046298
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-methoxyacetamide
CID 91578746
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-methoxyacetamide
CID 67046460
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2,5-dimethyl-1H-pyrrole-3-carboxamide
CID 58295978
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]oxolane-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-4-carboxamide
CID 159737313
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(methylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 58296027
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-ethoxyacetamide
CID 140592615
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 67046215
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide
CID 23627249
N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]pyridine-4-carboxamide
CID 90907318
2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate;2-[1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 160745556

Frequently Asked Questions

What is the IUPAC name of (2R)-1-acetyl-N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyrrolidine-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-5-sulfamoylpyrrole-2-carboxamide?
The IUPAC name of (2R)-1-acetyl-N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyrrolidine-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-5-sulfamoylpyrrole-2-carboxamide (CID 160566986) is (2R)-1-acetyl-N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyrrolidine-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-5-sulfamoylpyrrole-2-carboxamide.
What is the SMILES notation for (2R)-1-acetyl-N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyrrolidine-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-5-sulfamoylpyrrole-2-carboxamide?
The canonical SMILES for (2R)-1-acetyl-N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyrrolidine-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-5-sulfamoylpyrrole-2-carboxamide is COc1ccc([C@@H](CCCNC(=O)[C@H]2CCCN2C(C)=O)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNC(=O)c2ccc(S(N)(=O)=O)n2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of (2R)-1-acetyl-N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyrrolidine-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-5-sulfamoylpyrrole-2-carboxamide?
The InChIKey is RAAXKIRYWBDDQW-PWJUVAHESA-N. The full InChI is InChI=1S/C39H47N5O6.C38H44N6O7S/c1-26(28-11-6-5-7-12-28)41-21-23-42(24-22-41)32-14-8-13-30-36(32)39(48)44(38(30)47)31(29-17-18-34(49-3)35(25-29)50-4)15-9-19-40-37(46)33-16-10-20-43(33)27(2)45;1-25(26-10-6-5-7-11-26)42-20-22-43(23-21-42)30-13-8-12-28-35(30)38(47)44(37(28)46)29(27-15-17-32(50-3)33(24-27)51-4)14-9-19-40-36(45)31-16-18-34(41(31)2)52(39,48)49/h5-8,11-14,17-18,25-26,31,33H,9-10,15-16,19-24H2,1-4H3,(H,40,46);5-8,10-13,15-18,24-25,29H,9,14,19-23H2,1-4H3,(H,40,45)(H2,39,48,49)/t26-,31-,33-;25-,29-/m11/s1.
What are the key properties of (2R)-1-acetyl-N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyrrolidine-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-5-sulfamoylpyrrole-2-carboxamide?
(2R)-1-acetyl-N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyrrolidine-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-5-sulfamoylpyrrole-2-carboxamide has a molecular weight of 1410.71 g/mol, XLogP of 8.95, 25 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-acetyl-N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyrrolidine-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-5-sulfamoylpyrrole-2-carboxamide is sourced from PubChem (CID 160566986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).