prop-2-enyl N-[5-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate

C44H61N3O8Si — CID 165099076

About prop-2-enyl N-[5-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate

prop-2-enyl N-[5-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate (PubChem CID 165099076) has the molecular formula C44H61N3O8Si and a molecular weight of 788.07 g/mol. Its IUPAC name is prop-2-enyl N-[5-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[5-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate
• PubChem CID: 165099076
• Molecular Formula: C44H61N3O8Si
• Molecular Weight: 788.07 g/mol
• Exact Mass: 787.42
• IUPAC Name: prop-2-enyl N-[5-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate
• SMILES: C=CCOC(=O)Nc1cc(OCCCCCOc2cc3c(cc2OC)C(=O)N2CC(=C)C[C@H]2CC3)c(C)cc1C(=O)N1CC(=C)C[C@H]1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C44H61N3O8Si/c1-11-17-54-43(50)45-37-25-38(31(4)22-36(37)42(49)47-27-30(3)21-34(47)28-55-56(9,10)44(5,6)7)52-18-13-12-14-19-53-40-23-32-15-16-33-20-29(2)26-46(33)41(48)35(32)24-39(40)51-8/h11,22-25,33-34H,1-3,12-21,26-28H2,4-10H3,(H,45,50)/t33-,34+/m1/s1
• InChIKey: WLKVXPUGLKSCNL-NOCHOARKSA-N
• XLogP: 8.88
• TPSA: 115.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.07
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[5-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate?

The IUPAC name of prop-2-enyl N-[5-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate (CID 165099076) is prop-2-enyl N-[5-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[5-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate?

The canonical SMILES for prop-2-enyl N-[5-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate is C=CCOC(=O)Nc1cc(OCCCCCOc2cc3c(cc2OC)C(=O)N2CC(=C)C[C@H]2CC3)c(C)cc1C(=O)N1CC(=C)C[C@H]1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of prop-2-enyl N-[5-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate?

The InChIKey is WLKVXPUGLKSCNL-NOCHOARKSA-N. The full InChI is InChI=1S/C44H61N3O8Si/c1-11-17-54-43(50)45-37-25-38(31(4)22-36(37)42(49)47-27-30(3)21-34(47)28-55-56(9,10)44(5,6)7)52-18-13-12-14-19-53-40-23-32-15-16-33-20-29(2)26-46(33)41(48)35(32)24-39(40)51-8/h11,22-25,33-34H,1-3,12-21,26-28H2,4-10H3,(H,45,50)/t33-,34+/m1/s1.

What are the key properties of prop-2-enyl N-[5-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate?

prop-2-enyl N-[5-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate has a molecular weight of 788.07 g/mol, XLogP of 8.88, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[5-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate is sourced from PubChem (CID 165099076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).