N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;N-[3-[2-[2-[5-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)methyl]-3-methoxyphenyl]-5-oxopentoxy]ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid

C96H107F3N16O27 — CID 164954367

About N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;N-[3-[2-[2-[5-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)methyl]-3-methoxyphenyl]-5-oxopentoxy]ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid

N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;N-[3-[2-[2-[5-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)methyl]-3-methoxyphenyl]-5-oxopentoxy]ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid (PubChem CID 164954367) has the molecular formula C96H107F3N16O27 and a molecular weight of 1973.99 g/mol. Its IUPAC name is N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;N-[3-[2-[2-[5-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)methyl]-3-methoxyphenyl]-5-oxopentoxy]ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;N-[3-[2-[2-[5-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)methyl]-3-methoxyphenyl]-5-oxopentoxy]ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 164954367
• Molecular Formula: C96H107F3N16O27
• Molecular Weight: 1973.99 g/mol
• Exact Mass: 1972.74
• IUPAC Name: N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;N-[3-[2-[2-[5-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)methyl]-3-methoxyphenyl]-5-oxopentoxy]ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(C(=O)CCCCOCCOCCOCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1Cc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.NCCCOCCOCCOCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C48H53N7O12.C25H34N4O9.C21H19N5O4.C2HF3O2/c1-53-34-12-5-4-10-32(34)46(60)54(2)36-28-50-40(51-44(36)53)27-31-16-15-30(26-39(31)63-3)37(56)13-6-7-20-64-22-24-66-25-23-65-21-9-19-49-42(58)29-67-38-14-8-11-33-43(38)48(62)55(47(33)61)35-17-18-41(57)52-45(35)59;26-8-2-10-35-12-14-37-15-13-36-11-3-9-27-21(31)16-38-19-5-1-4-17-22(19)25(34)29(24(17)33)18-6-7-20(30)28-23(18)32;1-25-15-7-5-4-6-13(15)19(27)26(2)16-11-22-21(24-18(16)25)23-14-9-8-12(20(28)29)10-17(14)30-3;3-2(4,5)1(6)7/h4-5,8,10-12,14-16,26,28,35H,6-7,9,13,17-25,27,29H2,1-3H3,(H,49,58)(H,52,57,59);1,4-5,18H,2-3,6-16,26H2,(H,27,31)(H,28,30,32);4-11H,1-3H3,(H,28,29)(H,22,23,24);(H,6,7)
• InChIKey: OXGJSZCJMQZGFI-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 545.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 44
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1973.99
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;N-[3-[2-[2-[5-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)methyl]-3-methoxyphenyl]-5-oxopentoxy]ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;N-[3-[2-[2-[5-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)methyl]-3-methoxyphenyl]-5-oxopentoxy]ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid (CID 164954367) is N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;N-[3-[2-[2-[5-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)methyl]-3-methoxyphenyl]-5-oxopentoxy]ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;N-[3-[2-[2-[5-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)methyl]-3-methoxyphenyl]-5-oxopentoxy]ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;N-[3-[2-[2-[5-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)methyl]-3-methoxyphenyl]-5-oxopentoxy]ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid is COc1cc(C(=O)CCCCOCCOCCOCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1Cc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.NCCCOCCOCCOCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;N-[3-[2-[2-[5-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)methyl]-3-methoxyphenyl]-5-oxopentoxy]ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid?

The InChIKey is OXGJSZCJMQZGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53N7O12.C25H34N4O9.C21H19N5O4.C2HF3O2/c1-53-34-12-5-4-10-32(34)46(60)54(2)36-28-50-40(51-44(36)53)27-31-16-15-30(26-39(31)63-3)37(56)13-6-7-20-64-22-24-66-25-23-65-21-9-19-49-42(58)29-67-38-14-8-11-33-43(38)48(62)55(47(33)61)35-17-18-41(57)52-45(35)59;26-8-2-10-35-12-14-37-15-13-36-11-3-9-27-21(31)16-38-19-5-1-4-17-22(19)25(34)29(24(17)33)18-6-7-20(30)28-23(18)32;1-25-15-7-5-4-6-13(15)19(27)26(2)16-11-22-21(24-18(16)25)23-14-9-8-12(20(28)29)10-17(14)30-3;3-2(4,5)1(6)7/h4-5,8,10-12,14-16,26,28,35H,6-7,9,13,17-25,27,29H2,1-3H3,(H,49,58)(H,52,57,59);1,4-5,18H,2-3,6-16,26H2,(H,27,31)(H,28,30,32);4-11H,1-3H3,(H,28,29)(H,22,23,24);(H,6,7).

What are the key properties of N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;N-[3-[2-[2-[5-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)methyl]-3-methoxyphenyl]-5-oxopentoxy]ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid?

N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;N-[3-[2-[2-[5-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)methyl]-3-methoxyphenyl]-5-oxopentoxy]ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 1973.99 g/mol, XLogP of 7.11, 44 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;N-[3-[2-[2-[5-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)methyl]-3-methoxyphenyl]-5-oxopentoxy]ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 164954367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).