[4-[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate

C49H65N11O9 — CID 129073180

About [4-[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate

[4-[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate (PubChem CID 129073180) has the molecular formula C49H65N11O9 and a molecular weight of 952.13 g/mol. Its IUPAC name is [4-[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 129073180
• Molecular Formula: C49H65N11O9
• Molecular Weight: 952.13 g/mol
• Exact Mass: 951.50
• IUPAC Name: [4-[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)OCc5ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCOCCN6C(=O)C=CC6=O)C(C)C)cc5)CC4)cc3OC)c12
• InChI: InChI=1S/C49H65N11O9/c1-6-7-8-19-51-45-44-38(54-48(50)56-45)17-20-59(44)30-36-12-9-35(28-39(36)67-5)29-57-21-23-58(24-22-57)49(66)69-31-34-10-13-37(14-11-34)53-46(64)33(4)52-47(65)43(32(2)3)55-40(61)18-26-68-27-25-60-41(62)15-16-42(60)63/h9-17,20,28,32-33,43H,6-8,18-19,21-27,29-31H2,1-5H3,(H,52,65)(H,53,64)(H,55,61)(H3,50,51,54,56)
• InChIKey: HJGPWBYJYDMRBP-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 244.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.13
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of [4-[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate (CID 129073180) is [4-[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for [4-[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for [4-[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)OCc5ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCOCCN6C(=O)C=CC6=O)C(C)C)cc5)CC4)cc3OC)c12.

What is the InChIKey of [4-[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate?

The InChIKey is HJGPWBYJYDMRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H65N11O9/c1-6-7-8-19-51-45-44-38(54-48(50)56-45)17-20-59(44)30-36-12-9-35(28-39(36)67-5)29-57-21-23-58(24-22-57)49(66)69-31-34-10-13-37(14-11-34)53-46(64)33(4)52-47(65)43(32(2)3)55-40(61)18-26-68-27-25-60-41(62)15-16-42(60)63/h9-17,20,28,32-33,43H,6-8,18-19,21-27,29-31H2,1-5H3,(H,52,65)(H,53,64)(H,55,61)(H3,50,51,54,56).

What are the key properties of [4-[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate?

[4-[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 952.13 g/mol, XLogP of 4.04, 24 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129073180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).