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

C47H62F2N10O11 — CID 163263457

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

ethyl (4R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[(2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate (PubChem CID 163263457) has the molecular formula C47H62F2N10O11 and a molecular weight of 981.07 g/mol. Its IUPAC name is ethyl (4R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[(2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: ethyl (4R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[(2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate
• PubChem CID: 163263457
• Molecular Formula: C47H62F2N10O11
• Molecular Weight: 981.07 g/mol
• Exact Mass: 980.46
• IUPAC Name: ethyl (4R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[(2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCOCCNC(=O)[C@@H](CCC(=O)OCC)NC(=O)[C@@H](NC(=O)CNC(=O)C4CC4c4ccc(F)c(F)c4)C(C)C)cc3)c2n1
• InChI: InChI=1S/C47H62F2N10O11/c1-5-7-18-70-46-57-40(50)39-41(58-46)59(47(66)56-39)26-28-8-10-29(11-9-28)42(62)51-16-19-67-21-22-68-20-17-52-44(64)35(14-15-37(61)69-6-2)54-45(65)38(27(3)4)55-36(60)25-53-43(63)32-24-31(32)30-12-13-33(48)34(49)23-30/h8-13,23,27,31-32,35,38H,5-7,14-22,24-26H2,1-4H3,(H,51,62)(H,52,64)(H,53,63)(H,54,65)(H,55,60)(H,56,66)(H2,50,57,58)/t31?,32?,35-,38+/m1/s1
• InChIKey: JBRWQGPLGVMYGA-PIQPCSGASA-N
• XLogP: 1.98
• TPSA: 289.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.07
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (4R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[(2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate (CID 163263457) is ethyl (4R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[(2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate.

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

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

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

The InChIKey is JBRWQGPLGVMYGA-PIQPCSGASA-N. The full InChI is InChI=1S/C47H62F2N10O11/c1-5-7-18-70-46-57-40(50)39-41(58-46)59(47(66)56-39)26-28-8-10-29(11-9-28)42(62)51-16-19-67-21-22-68-20-17-52-44(64)35(14-15-37(61)69-6-2)54-45(65)38(27(3)4)55-36(60)25-53-43(63)32-24-31(32)30-12-13-33(48)34(49)23-30/h8-13,23,27,31-32,35,38H,5-7,14-22,24-26H2,1-4H3,(H,51,62)(H,52,64)(H,53,63)(H,54,65)(H,55,60)(H,56,66)(H2,50,57,58)/t31?,32?,35-,38+/m1/s1.

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

ethyl (4R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[(2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate has a molecular weight of 981.07 g/mol, XLogP of 1.98, 29 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-4-[[(2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 163263457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).