N-[2-[2-[2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetamide

C42H59N11O12 — CID 171654071

About N-[2-[2-[2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetamide

N-[2-[2-[2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetamide (PubChem CID 171654071) has the molecular formula C42H59N11O12 and a molecular weight of 910.00 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetamide
• PubChem CID: 171654071
• Molecular Formula: C42H59N11O12
• Molecular Weight: 910.00 g/mol
• Exact Mass: 909.43
• IUPAC Name: N-[2-[2-[2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetamide
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(COCCOCCOCCOCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN4C(=O)C=CC4=O)cc3OC)c12
• InChI: InChI=1S/C42H59N11O12/c1-3-4-5-11-45-41-40-31(50-42(43)51-41)10-13-52(40)26-30-7-6-29(21-32(30)61-2)28-65-20-19-64-18-17-63-16-15-62-14-12-44-33(54)22-46-34(55)23-47-35(56)24-48-36(57)25-49-37(58)27-53-38(59)8-9-39(53)60/h6-10,13,21H,3-5,11-12,14-20,22-28H2,1-2H3,(H,44,54)(H,46,55)(H,47,56)(H,48,57)(H,49,58)(H3,43,45,50,51)
• InChIKey: RBLGBHVRSMQQPK-UHFFFAOYSA-N
• XLogP: -1.26
• TPSA: 297.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.00
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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-[2-[2-[2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetamide?

The IUPAC name of N-[2-[2-[2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetamide (CID 171654071) is N-[2-[2-[2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetamide.

What is the SMILES notation for N-[2-[2-[2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetamide?

The canonical SMILES for N-[2-[2-[2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetamide is CCCCCNc1nc(N)nc2ccn(Cc3ccc(COCCOCCOCCOCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN4C(=O)C=CC4=O)cc3OC)c12.

What is the InChIKey of N-[2-[2-[2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetamide?

The InChIKey is RBLGBHVRSMQQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59N11O12/c1-3-4-5-11-45-41-40-31(50-42(43)51-41)10-13-52(40)26-30-7-6-29(21-32(30)61-2)28-65-20-19-64-18-17-63-16-15-62-14-12-44-33(54)22-46-34(55)23-47-35(56)24-48-36(57)25-49-37(58)27-53-38(59)8-9-39(53)60/h6-10,13,21H,3-5,11-12,14-20,22-28H2,1-2H3,(H,44,54)(H,46,55)(H,47,56)(H,48,57)(H,49,58)(H3,43,45,50,51).

What are the key properties of N-[2-[2-[2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetamide?

N-[2-[2-[2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetamide has a molecular weight of 910.00 g/mol, XLogP of -1.26, 32 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetamide is sourced from PubChem (CID 171654071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).