[3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

C45H61N3O12 — CID 59042424

About [3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

[3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 59042424) has the molecular formula C45H61N3O12 and a molecular weight of 835.99 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 59042424
• Molecular Formula: C45H61N3O12
• Molecular Weight: 835.99 g/mol
• Exact Mass: 835.43
• IUPAC Name: [3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• SMILES: CC[C@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCNC(=O)OC(C)(C)C)c1)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C45H61N3O12/c1-10-33(31-26-38(55-7)41(57-9)39(27-31)56-8)42(50)48-23-12-11-16-34(48)43(51)59-35(19-17-29-18-20-36(53-5)37(24-29)54-6)30-14-13-15-32(25-30)58-28-40(49)46-21-22-47-44(52)60-45(2,3)4/h13-15,18,20,24-27,33-35H,10-12,16-17,19,21-23,28H2,1-9H3,(H,46,49)(H,47,52)/t33-,34-,35?/m0/s1
• InChIKey: SRPXBEAOZIMJPG-IEKJTBOOSA-N
• XLogP: 6.54
• TPSA: 169.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.99
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The IUPAC name of [3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (CID 59042424) is [3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is CC[C@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCNC(=O)OC(C)(C)C)c1)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The InChIKey is SRPXBEAOZIMJPG-IEKJTBOOSA-N. The full InChI is InChI=1S/C45H61N3O12/c1-10-33(31-26-38(55-7)41(57-9)39(27-31)56-8)42(50)48-23-12-11-16-34(48)43(51)59-35(19-17-29-18-20-36(53-5)37(24-29)54-6)30-14-13-15-32(25-30)58-28-40(49)46-21-22-47-44(52)60-45(2,3)4/h13-15,18,20,24-27,33-35H,10-12,16-17,19,21-23,28H2,1-9H3,(H,46,49)(H,47,52)/t33-,34-,35?/m0/s1.

What are the key properties of [3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

[3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 835.99 g/mol, XLogP of 6.54, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 59042424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).