N-[4-[[4-[2-[4-[7-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C47H58N6O10S — CID 176626533

About N-[4-[[4-[2-[4-[7-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[4-[2-[4-[7-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 176626533) has the molecular formula C47H58N6O10S and a molecular weight of 899.08 g/mol. Its IUPAC name is N-[4-[[4-[2-[4-[7-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[2-[4-[7-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
• PubChem CID: 176626533
• Molecular Formula: C47H58N6O10S
• Molecular Weight: 899.08 g/mol
• Exact Mass: 898.39
• IUPAC Name: N-[4-[[4-[2-[4-[7-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
• SMILES: CC(C)(c1ccc(OCCCCCCCOCCCOCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1
• InChI: InChI=1S/C47H58N6O10S/c1-47(2,34-16-20-37(21-17-34)63-32-35-24-26-49-46(50-35)52-64(3,58)59)33-14-18-36(19-15-33)62-31-8-6-4-5-7-27-60-29-11-30-61-28-10-25-48-39-13-9-12-38-42(39)45(57)53(44(38)56)40-22-23-41(54)51-43(40)55/h9,12-21,24,26,40,48H,4-8,10-11,22-23,25,27-32H2,1-3H3,(H,49,50,52)(H,51,54,55)
• InChIKey: NMXIQIFPNHTINW-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 204.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.08
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[4-[[4-[2-[4-[7-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[[4-[2-[4-[7-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 176626533) is N-[4-[[4-[2-[4-[7-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[4-[[4-[2-[4-[7-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-[[4-[2-[4-[7-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(OCCCCCCCOCCCOCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1.

What is the InChIKey of N-[4-[[4-[2-[4-[7-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

The InChIKey is NMXIQIFPNHTINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N6O10S/c1-47(2,34-16-20-37(21-17-34)63-32-35-24-26-49-46(50-35)52-64(3,58)59)33-14-18-36(19-15-33)62-31-8-6-4-5-7-27-60-29-11-30-61-28-10-25-48-39-13-9-12-38-42(39)45(57)53(44(38)56)40-22-23-41(54)51-43(40)55/h9,12-21,24,26,40,48H,4-8,10-11,22-23,25,27-32H2,1-3H3,(H,49,50,52)(H,51,54,55).

What are the key properties of N-[4-[[4-[2-[4-[7-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

N-[4-[[4-[2-[4-[7-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 899.08 g/mol, XLogP of 6.41, 26 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[2-[4-[7-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 176626533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).