[1-[[1-[3-(4-tert-butylphenyl)-1-[[1-[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 2-[[3-(4-tert-butylphenyl)-2-[4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate

C67H100F2N4O13 — CID 145192114

About [1-[[1-[3-(4-tert-butylphenyl)-1-[[1-[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 2-[[3-(4-tert-butylphenyl)-2-[4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate

[1-[[1-[3-(4-tert-butylphenyl)-1-[[1-[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 2-[[3-(4-tert-butylphenyl)-2-[4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate (PubChem CID 145192114) has the molecular formula C67H100F2N4O13 and a molecular weight of 1207.55 g/mol. Its IUPAC name is [1-[[1-[3-(4-tert-butylphenyl)-1-[[1-[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 2-[[3-(4-tert-butylphenyl)-2-[4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate.

Molecular Properties

• Compound Name: [1-[[1-[3-(4-tert-butylphenyl)-1-[[1-[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 2-[[3-(4-tert-butylphenyl)-2-[4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate
• PubChem CID: 145192114
• Molecular Formula: C67H100F2N4O13
• Molecular Weight: 1207.55 g/mol
• Exact Mass: 1206.73
• IUPAC Name: [1-[[1-[3-(4-tert-butylphenyl)-1-[[1-[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 2-[[3-(4-tert-butylphenyl)-2-[4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate
• SMILES: C=C/C=C(\C=C)COC(=O)C(C)OC(=O)C(CC(C)(C)F)N(C)C(=O)C(Cc1ccc(C(C)(C)C)cc1)OC(=O)C(CC(C)C)N(C)C(=O)C(C)OC(=O)C(CC(C)(C)F)N(C)C(=O)C(Cc1ccc(C(C)(C)C)cc1)OC(=O)C(CC(C)C)NC
• InChI: InChI=1S/C67H100F2N4O13/c1-23-25-45(24-2)40-82-59(77)44(8)84-63(81)53(39-67(17,18)69)73(22)58(76)55(37-47-28-32-49(33-29-47)65(12,13)14)86-61(79)51(35-42(5)6)71(20)56(74)43(7)83-62(80)52(38-66(15,16)68)72(21)57(75)54(85-60(78)50(70-19)34-41(3)4)36-46-26-30-48(31-27-46)64(9,10)11/h23-33,41-44,50-55,70H,1-2,34-40H2,3-22H3/b45-25+
• InChIKey: IAQQJHGJXAJNPM-HBCCIHBTSA-N
• XLogP: 10.03
• TPSA: 204.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.55
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[3-(4-tert-butylphenyl)-1-[[1-[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 2-[[3-(4-tert-butylphenyl)-2-[4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate?

The IUPAC name of [1-[[1-[3-(4-tert-butylphenyl)-1-[[1-[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 2-[[3-(4-tert-butylphenyl)-2-[4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate (CID 145192114) is [1-[[1-[3-(4-tert-butylphenyl)-1-[[1-[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 2-[[3-(4-tert-butylphenyl)-2-[4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate.

What is the SMILES notation for [1-[[1-[3-(4-tert-butylphenyl)-1-[[1-[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 2-[[3-(4-tert-butylphenyl)-2-[4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate?

The canonical SMILES for [1-[[1-[3-(4-tert-butylphenyl)-1-[[1-[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 2-[[3-(4-tert-butylphenyl)-2-[4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate is C=C/C=C(\C=C)COC(=O)C(C)OC(=O)C(CC(C)(C)F)N(C)C(=O)C(Cc1ccc(C(C)(C)C)cc1)OC(=O)C(CC(C)C)N(C)C(=O)C(C)OC(=O)C(CC(C)(C)F)N(C)C(=O)C(Cc1ccc(C(C)(C)C)cc1)OC(=O)C(CC(C)C)NC.

What is the InChIKey of [1-[[1-[3-(4-tert-butylphenyl)-1-[[1-[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 2-[[3-(4-tert-butylphenyl)-2-[4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate?

The InChIKey is IAQQJHGJXAJNPM-HBCCIHBTSA-N. The full InChI is InChI=1S/C67H100F2N4O13/c1-23-25-45(24-2)40-82-59(77)44(8)84-63(81)53(39-67(17,18)69)73(22)58(76)55(37-47-28-32-49(33-29-47)65(12,13)14)86-61(79)51(35-42(5)6)71(20)56(74)43(7)83-62(80)52(38-66(15,16)68)72(21)57(75)54(85-60(78)50(70-19)34-41(3)4)36-46-26-30-48(31-27-46)64(9,10)11/h23-33,41-44,50-55,70H,1-2,34-40H2,3-22H3/b45-25+.

What are the key properties of [1-[[1-[3-(4-tert-butylphenyl)-1-[[1-[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 2-[[3-(4-tert-butylphenyl)-2-[4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate?

[1-[[1-[3-(4-tert-butylphenyl)-1-[[1-[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 2-[[3-(4-tert-butylphenyl)-2-[4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate has a molecular weight of 1207.55 g/mol, XLogP of 10.03, 32 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[3-(4-tert-butylphenyl)-1-[[1-[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 2-[[3-(4-tert-butylphenyl)-2-[4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate is sourced from PubChem (CID 145192114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).