4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid

C48H76N8O12 — CID 157246505

About 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid

4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid (PubChem CID 157246505) has the molecular formula C48H76N8O12 and a molecular weight of 957.18 g/mol. Its IUPAC name is 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid
• PubChem CID: 157246505
• Molecular Formula: C48H76N8O12
• Molecular Weight: 957.18 g/mol
• Exact Mass: 956.56
• IUPAC Name: 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid
• SMILES: CCCCCCc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)C(C)CC(=O)O)CC4)cc3OC)c12
• InChI: InChI=1S/C48H76N8O12/c1-4-5-6-7-8-40-46-41(53-48(49)52-40)12-16-56(46)36-39-10-9-38(34-42(39)62-3)35-54-17-19-55(20-18-54)44(58)13-21-63-23-25-65-27-29-67-31-32-68-30-28-66-26-24-64-22-15-50-43(57)11-14-51-47(61)37(2)33-45(59)60/h9-10,12,16,34,37H,4-8,11,13-15,17-33,35-36H2,1-3H3,(H,50,57)(H,51,61)(H,59,60)(H2,49,52,53)
• InChIKey: HDBQNPNRFIQEAZ-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 240.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.18
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid (CID 157246505) is 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid is CCCCCCc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)C(C)CC(=O)O)CC4)cc3OC)c12.

What is the InChIKey of 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid?

The InChIKey is HDBQNPNRFIQEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H76N8O12/c1-4-5-6-7-8-40-46-41(53-48(49)52-40)12-16-56(46)36-39-10-9-38(34-42(39)62-3)35-54-17-19-55(20-18-54)44(58)13-21-63-23-25-65-27-29-67-31-32-68-30-28-66-26-24-64-22-15-50-43(57)11-14-51-47(61)37(2)33-45(59)60/h9-10,12,16,34,37H,4-8,11,13-15,17-33,35-36H2,1-3H3,(H,50,57)(H,51,61)(H,59,60)(H2,49,52,53).

What are the key properties of 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid?

4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid has a molecular weight of 957.18 g/mol, XLogP of 3.06, 37 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 157246505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).