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

C51H68FN13O13 — CID 170741682

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

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate (PubChem CID 170741682) has the molecular formula C51H68FN13O13 and a molecular weight of 1090.18 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 170741682
• Molecular Formula: C51H68FN13O13
• Molecular Weight: 1090.18 g/mol
• Exact Mass: 1089.50
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate
• SMILES: CCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCN(C(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCN6C(=O)C=CC6=O)C(C)C)cc5)CC4)cc3F)c2n1
• InChI: InChI=1S/C51H68FN13O13/c1-4-77-49-60-44(53)43-45(61-49)65(50(72)59-43)30-35-10-7-34(28-37(35)52)29-62-17-19-63(20-18-62)51(73)78-31-33-8-11-36(12-9-33)56-46(69)38(6-5-16-55-48(54)71)57-47(70)42(32(2)3)58-39(66)15-22-74-24-26-76-27-25-75-23-21-64-40(67)13-14-41(64)68/h7-14,28,32,38,42H,4-6,15-27,29-31H2,1-3H3,(H,56,69)(H,57,70)(H,58,66)(H,59,72)(H2,53,60,61)(H3,54,55,71)/t38-,42-/m0/s1
• InChIKey: HEWQLZXTNCBQHE-PIFUBOJPSA-N
• XLogP: 1.12
• TPSA: 339.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.18
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate (CID 170741682) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate.

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

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate is CCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCN(C(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCN6C(=O)C=CC6=O)C(C)C)cc5)CC4)cc3F)c2n1.

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

The InChIKey is HEWQLZXTNCBQHE-PIFUBOJPSA-N. The full InChI is InChI=1S/C51H68FN13O13/c1-4-77-49-60-44(53)43-45(61-49)65(50(72)59-43)30-35-10-7-34(28-37(35)52)29-62-17-19-63(20-18-62)51(73)78-31-33-8-11-36(12-9-33)56-46(69)38(6-5-16-55-48(54)71)57-47(70)42(32(2)3)58-39(66)15-22-74-24-26-76-27-25-75-23-21-64-40(67)13-14-41(64)68/h7-14,28,32,38,42H,4-6,15-27,29-31H2,1-3H3,(H,56,69)(H,57,70)(H,58,66)(H,59,72)(H2,53,60,61)(H3,54,55,71)/t38-,42-/m0/s1.

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

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate has a molecular weight of 1090.18 g/mol, XLogP of 1.12, 30 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 170741682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).