[(1S,2S,4S)-2-[2-[3-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate

C31H48N2O5 — CID 90958244

About [(1S,2S,4S)-2-[2-[3-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate

[(1S,2S,4S)-2-[2-[3-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate (PubChem CID 90958244) has the molecular formula C31H48N2O5 and a molecular weight of 528.73 g/mol. Its IUPAC name is [(1S,2S,4S)-2-[2-[3-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(1S,2S,4S)-2-[2-[3-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
• PubChem CID: 90958244
• Molecular Formula: C31H48N2O5
• Molecular Weight: 528.73 g/mol
• Exact Mass: 528.36
• IUPAC Name: [(1S,2S,4S)-2-[2-[3-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
• SMILES: COCC(C)(COC)C(=O)NCCCN(C)CC[C@@]1(OC(=O)C(C)C)C[C@@H]2CC[C@H]1C=C2c1ccccc1
• InChI: InChI=1S/C31H48N2O5/c1-23(2)28(34)38-31(20-25-13-14-26(31)19-27(25)24-11-8-7-9-12-24)15-18-33(4)17-10-16-32-29(35)30(3,21-36-5)22-37-6/h7-9,11-12,19,23,25-26H,10,13-18,20-22H2,1-6H3,(H,32,35)/t25-,26-,31+/m0/s1
• InChIKey: UEDUVVAOENXGDN-ZBKIVJSUSA-N
• XLogP: 4.57
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.73
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-2-[2-[3-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate?

The IUPAC name of [(1S,2S,4S)-2-[2-[3-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate (CID 90958244) is [(1S,2S,4S)-2-[2-[3-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate.

What is the SMILES notation for [(1S,2S,4S)-2-[2-[3-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate?

The canonical SMILES for [(1S,2S,4S)-2-[2-[3-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate is COCC(C)(COC)C(=O)NCCCN(C)CC[C@@]1(OC(=O)C(C)C)C[C@@H]2CC[C@H]1C=C2c1ccccc1.

What is the InChIKey of [(1S,2S,4S)-2-[2-[3-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate?

The InChIKey is UEDUVVAOENXGDN-ZBKIVJSUSA-N. The full InChI is InChI=1S/C31H48N2O5/c1-23(2)28(34)38-31(20-25-13-14-26(31)19-27(25)24-11-8-7-9-12-24)15-18-33(4)17-10-16-32-29(35)30(3,21-36-5)22-37-6/h7-9,11-12,19,23,25-26H,10,13-18,20-22H2,1-6H3,(H,32,35)/t25-,26-,31+/m0/s1.

What are the key properties of [(1S,2S,4S)-2-[2-[3-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate?

[(1S,2S,4S)-2-[2-[3-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate has a molecular weight of 528.73 g/mol, XLogP of 4.57, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S)-2-[2-[3-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate is sourced from PubChem (CID 90958244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).