[1-[3-[4-[4-[1-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethyl]-2-methoxy-5-methylphenoxy]butanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C59H76N6O13 — CID 123300632

About [1-[3-[4-[4-[1-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethyl]-2-methoxy-5-methylphenoxy]butanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

[1-[3-[4-[4-[1-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethyl]-2-methoxy-5-methylphenoxy]butanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 123300632) has the molecular formula C59H76N6O13 and a molecular weight of 1077.29 g/mol. Its IUPAC name is [1-[3-[4-[4-[1-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethyl]-2-methoxy-5-methylphenoxy]butanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [1-[3-[4-[4-[1-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethyl]-2-methoxy-5-methylphenoxy]butanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
• PubChem CID: 123300632
• Molecular Formula: C59H76N6O13
• Molecular Weight: 1077.29 g/mol
• Exact Mass: 1076.55
• IUPAC Name: [1-[3-[4-[4-[1-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethyl]-2-methoxy-5-methylphenoxy]butanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
• SMILES: CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCCOc2cc(C)c(C(C)OCCOc3c(OC)cc(Cc4cnc(N)nc4N)cc3OC)cc2OC)c1
• InChI: InChI=1S/C59H76N6O13/c1-11-59(4,5)54(67)56(68)65-24-13-12-18-44(65)57(69)78-45(22-20-38-21-23-46(70-6)47(30-38)71-7)40-16-14-17-42(33-40)63-52(66)19-15-25-76-49-28-36(2)43(34-48(49)72-8)37(3)75-26-27-77-53-50(73-9)31-39(32-51(53)74-10)29-41-35-62-58(61)64-55(41)60/h14,16-17,21,23,28,30-35,37,44-45H,11-13,15,18-20,22,24-27,29H2,1-10H3,(H,63,66)(H4,60,61,62,64)
• InChIKey: KWXSAHRDSQHHIU-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 244.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.29
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[4-[1-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethyl]-2-methoxy-5-methylphenoxy]butanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The IUPAC name of [1-[3-[4-[4-[1-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethyl]-2-methoxy-5-methylphenoxy]butanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 123300632) is [1-[3-[4-[4-[1-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethyl]-2-methoxy-5-methylphenoxy]butanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

What is the SMILES notation for [1-[3-[4-[4-[1-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethyl]-2-methoxy-5-methylphenoxy]butanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The canonical SMILES for [1-[3-[4-[4-[1-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethyl]-2-methoxy-5-methylphenoxy]butanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCCOc2cc(C)c(C(C)OCCOc3c(OC)cc(Cc4cnc(N)nc4N)cc3OC)cc2OC)c1.

What is the InChIKey of [1-[3-[4-[4-[1-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethyl]-2-methoxy-5-methylphenoxy]butanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The InChIKey is KWXSAHRDSQHHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H76N6O13/c1-11-59(4,5)54(67)56(68)65-24-13-12-18-44(65)57(69)78-45(22-20-38-21-23-46(70-6)47(30-38)71-7)40-16-14-17-42(33-40)63-52(66)19-15-25-76-49-28-36(2)43(34-48(49)72-8)37(3)75-26-27-77-53-50(73-9)31-39(32-51(53)74-10)29-41-35-62-58(61)64-55(41)60/h14,16-17,21,23,28,30-35,37,44-45H,11-13,15,18-20,22,24-27,29H2,1-10H3,(H,63,66)(H4,60,61,62,64).

What are the key properties of [1-[3-[4-[4-[1-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethyl]-2-methoxy-5-methylphenoxy]butanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

[1-[3-[4-[4-[1-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethyl]-2-methoxy-5-methylphenoxy]butanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 1077.29 g/mol, XLogP of 9.14, 28 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-[4-[1-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethyl]-2-methoxy-5-methylphenoxy]butanoylamino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 123300632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).