2-[(1R)-4-(2,3-dihydro-1H-pyrrol-5-ylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;N'-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]ethanimidamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide

C98H116N14O14S2 — CID 157397637

IUPAC2-[(1R)-4-(2,3-dihydro-1H-pyrrol-5-ylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;N'-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]ethanimidamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide
SMILESCOc1ccc([C@@H](CCC/N=C(\C)N)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNC2=CCCN2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCNCC4)c3C2=O)cc1OC
InChIInChI=1S/C36H43N5O4.C34H41N5O4.C28H32N4O6S2/c1-25(26-10-5-4-6-11-26)39-20-22-40(23-21-39)30-13-7-12-28-34(30)36(43)41(35(28)42)29(14-8-18-37-33-15-9-19-38-33)27-16-17-31(44-2)32(24-27)45-3;1-23(25-10-6-5-7-11-25)37-18-20-38(21-19-37)29-13-8-12-27-32(29)34(41)39(33(27)40)28(14-9-17-36-24(2)35)26-15-16-30(42-3)31(22-26)43-4;1-37-23-11-10-19(18-24(23)38-2)21(8-4-12-30-40(35,36)25-9-5-17-39-25)32-27(33)20-6-3-7-22(26(20)28(32)34)31-15-13-29-14-16-31/h4-7,10-13,15-17,24-25,29,37-38H,8-9,14,18-23H2,1-3H3;5-8,10-13,15-16,22-23,28H,9,14,17-21H2,1-4H3,(H2,35,36);3,5-7,9-11,17-18,21,29-30H,4,8,12-16H2,1-2H3/t25-,29-;23-,28-;21-/m111/s1
InChIKeyBMTLRRLSJBGRRG-RSFDOSQLSA-N
MW1778.22 g/mol
LogP13.48
Rot. Bonds34

About 2-[(1R)-4-(2,3-dihydro-1H-pyrrol-5-ylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;N'-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]ethanimidamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide

2-[(1R)-4-(2,3-dihydro-1H-pyrrol-5-ylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;N'-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]ethanimidamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide (PubChem CID 157397637) has the molecular formula C98H116N14O14S2 and a molecular weight of 1778.22 g/mol. Its IUPAC name is 2-[(1R)-4-(2,3-dihydro-1H-pyrrol-5-ylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;N'-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]ethanimidamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name2-[(1R)-4-(2,3-dihydro-1H-pyrrol-5-ylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;N'-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]ethanimidamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide
PubChem CID157397637
Molecular FormulaC98H116N14O14S2
Molecular Weight1778.22 g/mol
Exact Mass1776.82
IUPAC Name2-[(1R)-4-(2,3-dihydro-1H-pyrrol-5-ylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;N'-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]ethanimidamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide
SMILESCOc1ccc([C@@H](CCC/N=C(\C)N)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNC2=CCCN2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCNCC4)c3C2=O)cc1OC
InChIInChI=1S/C36H43N5O4.C34H41N5O4.C28H32N4O6S2/c1-25(26-10-5-4-6-11-26)39-20-22-40(23-21-39)30-13-7-12-28-34(30)36(43)41(35(28)42)29(14-8-18-37-33-15-9-19-38-33)27-16-17-31(44-2)32(24-27)45-3;1-23(25-10-6-5-7-11-25)37-18-20-38(21-19-37)29-13-8-12-27-32(29)34(41)39(33(27)40)28(14-9-17-36-24(2)35)26-15-16-30(42-3)31(22-26)43-4;1-37-23-11-10-19(18-24(23)38-2)21(8-4-12-30-40(35,36)25-9-5-17-39-25)32-27(33)20-6-3-7-22(26(20)28(32)34)31-15-13-29-14-16-31/h4-7,10-13,15-17,24-25,29,37-38H,8-9,14,18-23H2,1-3H3;5-8,10-13,15-16,22-23,28H,9,14,17-21H2,1-4H3,(H2,35,36);3,5-7,9-11,17-18,21,29-30H,4,8,12-16H2,1-2H3/t25-,29-;23-,28-;21-/m111/s1
InChIKeyBMTLRRLSJBGRRG-RSFDOSQLSA-N
XLogP13.48
TPSA304.36 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001778.22
LogP ≤ 513.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(1R)-4-(2,3-dihydro-1H-pyrrol-5-ylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;N'-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]ethanimidamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide with MolForge

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Related Compounds

(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-ethylpiperazin-1-yl)-1-oxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide
CID 25126427
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-isopropylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide
CID 16656749
N-(4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-(4-((R)-1-phenylethyl)piperazin-1-yl)isoindolin-2-yl)butyl)thiophene-2-sulfonamide
CID 23627249
N-((R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-(4-((R)-1-phenylethyl)piperazin-1-yl)isoindolin-2-yl)butyl)thiophene-2-sulfonamide
CID 23627722
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-isopropylpiperazin-1-yl)-1-oxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide
CID 25125422
N-(3-(3,4-dimethoxyphenyl)-3-(1,3-dioxo-4-(4-((R)-1-phenylethyl)piperazin-1-yl)isoindolin-2-yl)propyl)thiophene-2-sulfonamide
CID 44596867
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-(piperazin-1-yl)isoindolin-2-yl)butyl)thiophene-2-sulfonamide
CID 44596869
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-methylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide
CID 44596870
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide
CID 44596964
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(1-oxo-4-(piperazin-1-yl)isoindolin-2-yl)butyl)-N-methylthiophene-2-sulfonamide
CID 44597070
N-((S)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-(4-((R)-1-phenylethyl)piperazin-1-yl)isoindolin-2-yl)butyl)thiophene-2-sulfonamide
CID 44597398
N-(2-(3,4-dimethoxyphenyl)-2-(1,3-dioxo-4-(4-((S)-1-phenylethyl)piperazin-1-yl)isoindolin-2-yl)ethyl)thiophene-2-sulfonamide
CID 45486910

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-4-(2,3-dihydro-1H-pyrrol-5-ylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;N'-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]ethanimidamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide?
The IUPAC name of 2-[(1R)-4-(2,3-dihydro-1H-pyrrol-5-ylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;N'-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]ethanimidamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide (CID 157397637) is 2-[(1R)-4-(2,3-dihydro-1H-pyrrol-5-ylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;N'-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]ethanimidamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide.
What is the SMILES notation for 2-[(1R)-4-(2,3-dihydro-1H-pyrrol-5-ylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;N'-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]ethanimidamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide?
The canonical SMILES for 2-[(1R)-4-(2,3-dihydro-1H-pyrrol-5-ylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;N'-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]ethanimidamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide is COc1ccc([C@@H](CCC/N=C(\C)N)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNC2=CCCN2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCNCC4)c3C2=O)cc1OC.
What is the InChIKey of 2-[(1R)-4-(2,3-dihydro-1H-pyrrol-5-ylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;N'-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]ethanimidamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide?
The InChIKey is BMTLRRLSJBGRRG-RSFDOSQLSA-N. The full InChI is InChI=1S/C36H43N5O4.C34H41N5O4.C28H32N4O6S2/c1-25(26-10-5-4-6-11-26)39-20-22-40(23-21-39)30-13-7-12-28-34(30)36(43)41(35(28)42)29(14-8-18-37-33-15-9-19-38-33)27-16-17-31(44-2)32(24-27)45-3;1-23(25-10-6-5-7-11-25)37-18-20-38(21-19-37)29-13-8-12-27-32(29)34(41)39(33(27)40)28(14-9-17-36-24(2)35)26-15-16-30(42-3)31(22-26)43-4;1-37-23-11-10-19(18-24(23)38-2)21(8-4-12-30-40(35,36)25-9-5-17-39-25)32-27(33)20-6-3-7-22(26(20)28(32)34)31-15-13-29-14-16-31/h4-7,10-13,15-17,24-25,29,37-38H,8-9,14,18-23H2,1-3H3;5-8,10-13,15-16,22-23,28H,9,14,17-21H2,1-4H3,(H2,35,36);3,5-7,9-11,17-18,21,29-30H,4,8,12-16H2,1-2H3/t25-,29-;23-,28-;21-/m111/s1.
What are the key properties of 2-[(1R)-4-(2,3-dihydro-1H-pyrrol-5-ylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;N'-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]ethanimidamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide?
2-[(1R)-4-(2,3-dihydro-1H-pyrrol-5-ylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;N'-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]ethanimidamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide has a molecular weight of 1778.22 g/mol, XLogP of 13.48, 34 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-4-(2,3-dihydro-1H-pyrrol-5-ylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;N'-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]ethanimidamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 157397637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).