[(1R)-3-(3,4-dimethoxyphenyl)-1-[5-[2-[8-[[2-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

C62H81N5O14 — CID 156542320

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[5-[2-[8-[[2-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[5-[2-[8-[[2-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 156542320) has the molecular formula C62H81N5O14 and a molecular weight of 1120.35 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[5-[2-[8-[[2-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[5-[2-[8-[[2-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 156542320
• Molecular Formula: C62H81N5O14
• Molecular Weight: 1120.35 g/mol
• Exact Mass: 1119.58
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[5-[2-[8-[[2-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• SMILES: C=C1NC(=O)CCC1N1Cc2c(OCC(=O)NCCCCCCCCNC(=O)COC3C=CC=C([C@@H](CCc4ccc(OC)c(OC)c4)OC(=O)[C@@H]4CCCCN4C(=O)[C@@H](CC)c4cc(OC)c(OC)c(OC)c4)C3)cccc2C1=O
• InChI: InChI=1S/C62H81N5O14/c1-8-45(43-35-54(76-5)59(78-7)55(36-43)77-6)60(71)66-32-16-13-22-49(66)62(73)81-50(27-24-41-25-28-52(74-3)53(33-41)75-4)42-19-17-20-44(34-42)79-38-57(69)63-30-14-11-9-10-12-15-31-64-58(70)39-80-51-23-18-21-46-47(51)37-67(61(46)72)48-26-29-56(68)65-40(48)2/h17-21,23,25,28,33,35-36,44-45,48-50H,2,8-16,22,24,26-27,29-32,34,37-39H2,1,3-7H3,(H,63,69)(H,64,70)(H,65,68)/t44?,45-,48?,49-,50+/m0/s1
• InChIKey: GTUALWKPSGTIFK-AFKCVXFWSA-N
• XLogP: 7.82
• TPSA: 218.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.35
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
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 [(1R)-3-(3,4-dimethoxyphenyl)-1-[5-[2-[8-[[2-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[5-[2-[8-[[2-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (CID 156542320) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[5-[2-[8-[[2-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[5-[2-[8-[[2-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[5-[2-[8-[[2-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is C=C1NC(=O)CCC1N1Cc2c(OCC(=O)NCCCCCCCCNC(=O)COC3C=CC=C([C@@H](CCc4ccc(OC)c(OC)c4)OC(=O)[C@@H]4CCCCN4C(=O)[C@@H](CC)c4cc(OC)c(OC)c(OC)c4)C3)cccc2C1=O.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[5-[2-[8-[[2-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The InChIKey is GTUALWKPSGTIFK-AFKCVXFWSA-N. The full InChI is InChI=1S/C62H81N5O14/c1-8-45(43-35-54(76-5)59(78-7)55(36-43)77-6)60(71)66-32-16-13-22-49(66)62(73)81-50(27-24-41-25-28-52(74-3)53(33-41)75-4)42-19-17-20-44(34-42)79-38-57(69)63-30-14-11-9-10-12-15-31-64-58(70)39-80-51-23-18-21-46-47(51)37-67(61(46)72)48-26-29-56(68)65-40(48)2/h17-21,23,25,28,33,35-36,44-45,48-50H,2,8-16,22,24,26-27,29-32,34,37-39H2,1,3-7H3,(H,63,69)(H,64,70)(H,65,68)/t44?,45-,48?,49-,50+/m0/s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[5-[2-[8-[[2-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[5-[2-[8-[[2-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 1120.35 g/mol, XLogP of 7.82, 30 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[5-[2-[8-[[2-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]octylamino]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 156542320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).