4-(11-amino-2-oxoundecoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;2,2,2-trifluoroacetic acid

C91H110F3N17O21 — CID 157228216

IUPAC4-(11-amino-2-oxoundecoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)cc3OC)nc2N1C1CCCC1.NCCCCCCCCCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C43H51N9O9.C24H31N3O6.C22H27N5O4.C2HF3O2/c1-4-29-41(58)50(2)31-23-46-43(49-37(31)51(29)26-12-7-8-13-26)47-28-17-16-25(22-33(28)60-3)38(55)45-21-10-6-5-9-20-44-35(54)24-61-32-15-11-14-27-36(32)42(59)52(40(27)57)30-18-19-34(53)48-39(30)56;25-14-7-5-3-1-2-4-6-9-16(28)15-33-19-11-8-10-17-21(19)24(32)27(23(17)31)18-12-13-20(29)26-22(18)30;1-4-16-20(28)26(2)17-12-23-22(25-19(17)27(16)14-7-5-6-8-14)24-15-10-9-13(21(29)30)11-18(15)31-3;3-2(4,5)1(6)7/h11,14-17,22-23,26,29-30H,4-10,12-13,18-21,24H2,1-3H3,(H,44,54)(H,45,55)(H,46,47,49)(H,48,53,56);8,10-11,18H,1-7,9,12-15,25H2,(H,26,29,30);9-12,14,16H,4-8H2,1-3H3,(H,29,30)(H,23,24,25);(H,6,7)/t29-,30?;;16-;/m1.1./s1
InChIKeyBEAILEDLTWKFAA-KTYOQMSOSA-N
MW1834.97 g/mol
LogP9.80
Rot. Bonds36

About 4-(11-amino-2-oxoundecoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;2,2,2-trifluoroacetic acid

4-(11-amino-2-oxoundecoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 157228216) has the molecular formula C91H110F3N17O21 and a molecular weight of 1834.97 g/mol. Its IUPAC name is 4-(11-amino-2-oxoundecoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(11-amino-2-oxoundecoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;2,2,2-trifluoroacetic acid
PubChem CID157228216
Molecular FormulaC91H110F3N17O21
Molecular Weight1834.97 g/mol
Exact Mass1833.80
IUPAC Name4-(11-amino-2-oxoundecoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)cc3OC)nc2N1C1CCCC1.NCCCCCCCCCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C43H51N9O9.C24H31N3O6.C22H27N5O4.C2HF3O2/c1-4-29-41(58)50(2)31-23-46-43(49-37(31)51(29)26-12-7-8-13-26)47-28-17-16-25(22-33(28)60-3)38(55)45-21-10-6-5-9-20-44-35(54)24-61-32-15-11-14-27-36(32)42(59)52(40(27)57)30-18-19-34(53)48-39(30)56;25-14-7-5-3-1-2-4-6-9-16(28)15-33-19-11-8-10-17-21(19)24(32)27(23(17)31)18-12-13-20(29)26-22(18)30;1-4-16-20(28)26(2)17-12-23-22(25-19(17)27(16)14-7-5-6-8-14)24-15-10-9-13(21(29)30)11-18(15)31-3;3-2(4,5)1(6)7/h11,14-17,22-23,26,29-30H,4-10,12-13,18-21,24H2,1-3H3,(H,44,54)(H,45,55)(H,46,47,49)(H,48,53,56);8,10-11,18H,1-7,9,12-15,25H2,(H,26,29,30);9-12,14,16H,4-8H2,1-3H3,(H,29,30)(H,23,24,25);(H,6,7)/t29-,30?;;16-;/m1.1./s1
InChIKeyBEAILEDLTWKFAA-KTYOQMSOSA-N
XLogP9.80
TPSA502.63 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds36
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001834.97
LogP ≤ 59.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 4-(11-amino-2-oxoundecoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;2,2,2-trifluoroacetic acid 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

2-(2,6-Dioxopiperidin-3-yl)-4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione
CID 146552504
N-(2-(2-(2-(2-(4-(6-((6-Acetyl-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)pyridin-3-yl)piperazin-1-yl)ethoxy)ethoxy)ethoxy)ethyl)-2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)acetamide
CID 137628658
N-[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
CID 139593561
BRD4-PROTAC 12a
CID 165368932
4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperidin-4-yl]-3-methoxybenzamide
CID 168270672
4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperidin-4-yl]-3-methoxybenzamide
CID 168276492
4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperidin-4-yl]-3-methoxybenzamide
CID 168277535
4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]piperidin-4-yl]-3-methoxybenzamide
CID 168278464
4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-4-yl]oxyacetyl]amino]butyl]piperidin-4-yl]-3-methoxybenzamide
CID 168278486
4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoyl]piperidin-4-yl]-3-methoxybenzamide
CID 168279237
4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]piperidin-4-yl]-3-methoxybenzamide
CID 168279880
4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoyl]piperidin-4-yl]-3-methoxybenzamide
CID 168281499

Frequently Asked Questions

What is the IUPAC name of 4-(11-amino-2-oxoundecoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(11-amino-2-oxoundecoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;2,2,2-trifluoroacetic acid (CID 157228216) is 4-(11-amino-2-oxoundecoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(11-amino-2-oxoundecoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(11-amino-2-oxoundecoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;2,2,2-trifluoroacetic acid is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)cc3OC)nc2N1C1CCCC1.NCCCCCCCCCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(11-amino-2-oxoundecoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BEAILEDLTWKFAA-KTYOQMSOSA-N. The full InChI is InChI=1S/C43H51N9O9.C24H31N3O6.C22H27N5O4.C2HF3O2/c1-4-29-41(58)50(2)31-23-46-43(49-37(31)51(29)26-12-7-8-13-26)47-28-17-16-25(22-33(28)60-3)38(55)45-21-10-6-5-9-20-44-35(54)24-61-32-15-11-14-27-36(32)42(59)52(40(27)57)30-18-19-34(53)48-39(30)56;25-14-7-5-3-1-2-4-6-9-16(28)15-33-19-11-8-10-17-21(19)24(32)27(23(17)31)18-12-13-20(29)26-22(18)30;1-4-16-20(28)26(2)17-12-23-22(25-19(17)27(16)14-7-5-6-8-14)24-15-10-9-13(21(29)30)11-18(15)31-3;3-2(4,5)1(6)7/h11,14-17,22-23,26,29-30H,4-10,12-13,18-21,24H2,1-3H3,(H,44,54)(H,45,55)(H,46,47,49)(H,48,53,56);8,10-11,18H,1-7,9,12-15,25H2,(H,26,29,30);9-12,14,16H,4-8H2,1-3H3,(H,29,30)(H,23,24,25);(H,6,7)/t29-,30?;;16-;/m1.1./s1.
What are the key properties of 4-(11-amino-2-oxoundecoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;2,2,2-trifluoroacetic acid?
4-(11-amino-2-oxoundecoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1834.97 g/mol, XLogP of 9.80, 36 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11-amino-2-oxoundecoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157228216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).