N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(1-hydroxy-4-oxobutyl)-methylamino]propanamide

C47H77N9O11 — CID 155015205

About N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(1-hydroxy-4-oxobutyl)-methylamino]propanamide

N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(1-hydroxy-4-oxobutyl)-methylamino]propanamide (PubChem CID 155015205) has the molecular formula C47H77N9O11 and a molecular weight of 944.18 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(1-hydroxy-4-oxobutyl)-methylamino]propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(1-hydroxy-4-oxobutyl)-methylamino]propanamide
• PubChem CID: 155015205
• Molecular Formula: C47H77N9O11
• Molecular Weight: 944.18 g/mol
• Exact Mass: 943.57
• IUPAC Name: N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(1-hydroxy-4-oxobutyl)-methylamino]propanamide
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCN(C)C(O)CCC=O)CC4)cc3OC)c12
• InChI: InChI=1S/C47H77N9O11/c1-4-5-6-14-50-46-45-40(51-47(48)52-46)11-17-56(45)37-39-10-9-38(35-41(39)61-3)36-54-18-20-55(21-19-54)44(60)13-23-62-25-27-64-29-31-66-33-34-67-32-30-65-28-26-63-24-15-49-42(58)12-16-53(2)43(59)8-7-22-57/h9-11,17,22,35,43,59H,4-8,12-16,18-21,23-34,36-37H2,1-3H3,(H,49,58)(H3,48,50,51,52)
• InChIKey: MAONXDHSXSTRRN-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 226.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.18
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(1-hydroxy-4-oxobutyl)-methylamino]propanamide?

The IUPAC name of N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(1-hydroxy-4-oxobutyl)-methylamino]propanamide (CID 155015205) is N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(1-hydroxy-4-oxobutyl)-methylamino]propanamide.

What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(1-hydroxy-4-oxobutyl)-methylamino]propanamide?

The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(1-hydroxy-4-oxobutyl)-methylamino]propanamide is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCN(C)C(O)CCC=O)CC4)cc3OC)c12.

What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(1-hydroxy-4-oxobutyl)-methylamino]propanamide?

The InChIKey is MAONXDHSXSTRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H77N9O11/c1-4-5-6-14-50-46-45-40(51-47(48)52-46)11-17-56(45)37-39-10-9-38(35-41(39)61-3)36-54-18-20-55(21-19-54)44(60)13-23-62-25-27-64-29-31-66-33-34-67-32-30-65-28-26-63-24-15-49-42(58)12-16-53(2)43(59)8-7-22-57/h9-11,17,22,35,43,59H,4-8,12-16,18-21,23-34,36-37H2,1-3H3,(H,49,58)(H3,48,50,51,52).

What are the key properties of N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(1-hydroxy-4-oxobutyl)-methylamino]propanamide?

N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(1-hydroxy-4-oxobutyl)-methylamino]propanamide has a molecular weight of 944.18 g/mol, XLogP of 2.54, 38 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(1-hydroxy-4-oxobutyl)-methylamino]propanamide is sourced from PubChem (CID 155015205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).