[4-[[6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate

C52H72N12O13 — CID 170741796

About [4-[[6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate

[4-[[6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate (PubChem CID 170741796) has the molecular formula C52H72N12O13 and a molecular weight of 1073.22 g/mol. Its IUPAC name is [4-[[6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 170741796
• Molecular Formula: C52H72N12O13
• Molecular Weight: 1073.22 g/mol
• Exact Mass: 1072.53
• IUPAC Name: [4-[[6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate
• SMILES: CCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCN(C(=O)OCc5ccc(NC(=O)C(CCCCN)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCN6C(=O)C=CC6=O)C(C)C)cc5)CC4)cc3OC)c2n1
• InChI: InChI=1S/C52H72N12O13/c1-5-76-50-59-46(54)45-47(60-50)64(51(70)58-45)32-37-12-9-36(30-40(37)72-4)31-61-19-21-62(22-20-61)52(71)77-33-35-10-13-38(14-11-35)55-48(68)39(8-6-7-18-53)56-49(69)44(34(2)3)57-41(65)17-24-73-26-28-75-29-27-74-25-23-63-42(66)15-16-43(63)67/h9-16,30,34,39,44H,5-8,17-29,31-33,53H2,1-4H3,(H,55,68)(H,56,69)(H,57,65)(H,58,70)(H2,54,59,60)/t39?,44-/m0/s1
• InChIKey: VYCNUHDBMHLUTI-HEIUFQQASA-N
• XLogP: 1.67
• TPSA: 319.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.22
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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-[[6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of [4-[[6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate (CID 170741796) is [4-[[6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for [4-[[6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for [4-[[6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate is CCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCN(C(=O)OCc5ccc(NC(=O)C(CCCCN)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCN6C(=O)C=CC6=O)C(C)C)cc5)CC4)cc3OC)c2n1.

What is the InChIKey of [4-[[6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate?

The InChIKey is VYCNUHDBMHLUTI-HEIUFQQASA-N. The full InChI is InChI=1S/C52H72N12O13/c1-5-76-50-59-46(54)45-47(60-50)64(51(70)58-45)32-37-12-9-36(30-40(37)72-4)31-61-19-21-62(22-20-61)52(71)77-33-35-10-13-38(14-11-35)55-48(68)39(8-6-7-18-53)56-49(69)44(34(2)3)57-41(65)17-24-73-26-28-75-29-27-74-25-23-63-42(66)15-16-43(63)67/h9-16,30,34,39,44H,5-8,17-29,31-33,53H2,1-4H3,(H,55,68)(H,56,69)(H,57,65)(H,58,70)(H2,54,59,60)/t39?,44-/m0/s1.

What are the key properties of [4-[[6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate?

[4-[[6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 1073.22 g/mol, XLogP of 1.67, 31 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 170741796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).