5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid

C45H58F2N10O11 — CID 170359001

About 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid

5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 170359001) has the molecular formula C45H58F2N10O11 and a molecular weight of 953.01 g/mol. Its IUPAC name is 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 170359001
• Molecular Formula: C45H58F2N10O11
• Molecular Weight: 953.01 g/mol
• Exact Mass: 952.43
• IUPAC Name: 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCOCCNC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)CNC(=O)C4CC4c4ccc(F)c(F)c4)C(C)C)cc3)c2n1
• InChI: InChI=1S/C45H58F2N10O11/c1-4-5-16-68-44-55-38(48)37-39(56-44)57(45(65)54-37)24-26-6-8-27(9-7-26)40(61)49-14-17-66-19-20-67-18-15-50-42(63)33(12-13-35(59)60)52-43(64)36(25(2)3)53-34(58)23-51-41(62)30-22-29(30)28-10-11-31(46)32(47)21-28/h6-11,21,25,29-30,33,36H,4-5,12-20,22-24H2,1-3H3,(H,49,61)(H,50,63)(H,51,62)(H,52,64)(H,53,58)(H,54,65)(H,59,60)(H2,48,55,56)
• InChIKey: QTPYNWGFYLFJPV-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 300.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.01
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (CID 170359001) is 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCOCCNC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)CNC(=O)C4CC4c4ccc(F)c(F)c4)C(C)C)cc3)c2n1.

What is the InChIKey of 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is QTPYNWGFYLFJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58F2N10O11/c1-4-5-16-68-44-55-38(48)37-39(56-44)57(45(65)54-37)24-26-6-8-27(9-7-26)40(61)49-14-17-66-19-20-67-18-15-50-42(63)33(12-13-35(59)60)52-43(64)36(25(2)3)53-34(58)23-51-41(62)30-22-29(30)28-10-11-31(46)32(47)21-28/h6-11,21,25,29-30,33,36H,4-5,12-20,22-24H2,1-3H3,(H,49,61)(H,50,63)(H,51,62)(H,52,64)(H,53,58)(H,54,65)(H,59,60)(H2,48,55,56).

What are the key properties of 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 953.01 g/mol, XLogP of 1.50, 28 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 170359001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).