[(1R)-1-[3-[2-[[2-[[(4E)-cyclooct-4-en-1-yl]methyl]-3-ethoxy-3-methylbutyl]amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

C54H76N2O11 — CID 146189050

About [(1R)-1-[3-[2-[[2-[[(4E)-cyclooct-4-en-1-yl]methyl]-3-ethoxy-3-methylbutyl]amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

[(1R)-1-[3-[2-[[2-[[(4E)-cyclooct-4-en-1-yl]methyl]-3-ethoxy-3-methylbutyl]amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 146189050) has the molecular formula C54H76N2O11 and a molecular weight of 929.20 g/mol. Its IUPAC name is [(1R)-1-[3-[2-[[2-[[(4E)-cyclooct-4-en-1-yl]methyl]-3-ethoxy-3-methylbutyl]amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-[3-[2-[[2-[[(4E)-cyclooct-4-en-1-yl]methyl]-3-ethoxy-3-methylbutyl]amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 146189050
• Molecular Formula: C54H76N2O11
• Molecular Weight: 929.20 g/mol
• Exact Mass: 928.54
• IUPAC Name: [(1R)-1-[3-[2-[[2-[[(4E)-cyclooct-4-en-1-yl]methyl]-3-ethoxy-3-methylbutyl]amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• SMILES: CCOC(C)(C)C(CNC(=O)COc1cccc([C@@H](CCc2ccc(OC)c(OC)c2)OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC)c2cc(OC)c(OC)c(OC)c2)c1)CC1CC/C=C\CCC1
• InChI: InChI=1S/C54H76N2O11/c1-10-43(40-33-48(62-7)51(64-9)49(34-40)63-8)52(58)56-29-18-17-24-44(56)53(59)67-45(27-25-38-26-28-46(60-5)47(31-38)61-6)39-22-19-23-42(32-39)65-36-50(57)55-35-41(54(3,4)66-11-2)30-37-20-15-13-12-14-16-21-37/h12-13,19,22-23,26,28,31-34,37,41,43-45H,10-11,14-18,20-21,24-25,27,29-30,35-36H2,1-9H3,(H,55,57)/b13-12-/t37?,41?,43-,44-,45+/m0/s1
• InChIKey: VILBNFQQDDYXCN-RZQAWCDPSA-N
• XLogP: 9.97
• TPSA: 140.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.20
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-[2-[[2-[[(4E)-cyclooct-4-en-1-yl]methyl]-3-ethoxy-3-methylbutyl]amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The IUPAC name of [(1R)-1-[3-[2-[[2-[[(4E)-cyclooct-4-en-1-yl]methyl]-3-ethoxy-3-methylbutyl]amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (CID 146189050) is [(1R)-1-[3-[2-[[2-[[(4E)-cyclooct-4-en-1-yl]methyl]-3-ethoxy-3-methylbutyl]amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-1-[3-[2-[[2-[[(4E)-cyclooct-4-en-1-yl]methyl]-3-ethoxy-3-methylbutyl]amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The canonical SMILES for [(1R)-1-[3-[2-[[2-[[(4E)-cyclooct-4-en-1-yl]methyl]-3-ethoxy-3-methylbutyl]amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is CCOC(C)(C)C(CNC(=O)COc1cccc([C@@H](CCc2ccc(OC)c(OC)c2)OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC)c2cc(OC)c(OC)c(OC)c2)c1)CC1CC/C=C\CCC1.

What is the InChIKey of [(1R)-1-[3-[2-[[2-[[(4E)-cyclooct-4-en-1-yl]methyl]-3-ethoxy-3-methylbutyl]amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The InChIKey is VILBNFQQDDYXCN-RZQAWCDPSA-N. The full InChI is InChI=1S/C54H76N2O11/c1-10-43(40-33-48(62-7)51(64-9)49(34-40)63-8)52(58)56-29-18-17-24-44(56)53(59)67-45(27-25-38-26-28-46(60-5)47(31-38)61-6)39-22-19-23-42(32-39)65-36-50(57)55-35-41(54(3,4)66-11-2)30-37-20-15-13-12-14-16-21-37/h12-13,19,22-23,26,28,31-34,37,41,43-45H,10-11,14-18,20-21,24-25,27,29-30,35-36H2,1-9H3,(H,55,57)/b13-12-/t37?,41?,43-,44-,45+/m0/s1.

What are the key properties of [(1R)-1-[3-[2-[[2-[[(4E)-cyclooct-4-en-1-yl]methyl]-3-ethoxy-3-methylbutyl]amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

[(1R)-1-[3-[2-[[2-[[(4E)-cyclooct-4-en-1-yl]methyl]-3-ethoxy-3-methylbutyl]amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 929.20 g/mol, XLogP of 9.97, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[3-[2-[[2-[[(4E)-cyclooct-4-en-1-yl]methyl]-3-ethoxy-3-methylbutyl]amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 146189050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).