4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide

C47H61N9O12 — CID 135176820

About 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide (PubChem CID 135176820) has the molecular formula C47H61N9O12 and a molecular weight of 944.06 g/mol. Its IUPAC name is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide
• PubChem CID: 135176820
• Molecular Formula: C47H61N9O12
• Molecular Weight: 944.06 g/mol
• Exact Mass: 943.44
• IUPAC Name: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCOCCOCCOCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5O)cc3OC)nc2N1C1CCCC1
• InChI: InChI=1S/C47H61N9O12/c1-4-33-45(62)54(2)35-27-50-47(53-41(35)55(33)30-10-5-6-11-30)51-32-15-14-29(26-37(32)64-3)42(59)49-19-9-21-66-23-25-67-24-22-65-20-8-18-48-39(58)28-68-36-13-7-12-31-40(36)46(63)56(44(31)61)34-16-17-38(57)52-43(34)60/h7,12-15,26-27,30,33-34,44,61H,4-6,8-11,16-25,28H2,1-3H3,(H,48,58)(H,49,59)(H,50,51,53)(H,52,57,60)/t33-,34?,44?/m1/s1
• InChIKey: BKQHAFRNFYHRCV-HMCIVNQRSA-N
• XLogP: 2.74
• TPSA: 252.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.06
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide?

The IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide (CID 135176820) is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide.

What is the SMILES notation for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide?

The canonical SMILES for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCOCCOCCOCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5O)cc3OC)nc2N1C1CCCC1.

What is the InChIKey of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide?

The InChIKey is BKQHAFRNFYHRCV-HMCIVNQRSA-N. The full InChI is InChI=1S/C47H61N9O12/c1-4-33-45(62)54(2)35-27-50-47(53-41(35)55(33)30-10-5-6-11-30)51-32-15-14-29(26-37(32)64-3)42(59)49-19-9-21-66-23-25-67-24-22-65-20-8-18-48-39(58)28-68-36-13-7-12-31-40(36)46(63)56(44(31)61)34-16-17-38(57)52-43(34)60/h7,12-15,26-27,30,33-34,44,61H,4-6,8-11,16-25,28H2,1-3H3,(H,48,58)(H,49,59)(H,50,51,53)(H,52,57,60)/t33-,34?,44?/m1/s1.

What are the key properties of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide?

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide has a molecular weight of 944.06 g/mol, XLogP of 2.74, 24 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[2-[2-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]-3-methoxybenzamide is sourced from PubChem (CID 135176820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).