4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid

C35H46N2O9 — CID 118109485

About 4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid

4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid (PubChem CID 118109485) has the molecular formula C35H46N2O9 and a molecular weight of 638.76 g/mol. Its IUPAC name is 4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 118109485
• Molecular Formula: C35H46N2O9
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.32
• IUPAC Name: 4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)(C)OC(=O)CCOCCOCCN(C(=O)CCC(=O)O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1
• InChI: InChI=1S/C35H46N2O9/c1-35(2,3)46-33(41)16-20-43-22-23-44-21-19-37(31(38)12-13-32(39)40)25-14-17-36(18-15-25)34(42)45-24-30-28-10-6-4-8-26(28)27-9-5-7-11-29(27)30/h4-11,25,30H,12-24H2,1-3H3,(H,39,40)
• InChIKey: GPCIVRIYBUOKIR-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 131.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid (CID 118109485) is 4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid is CC(C)(C)OC(=O)CCOCCOCCN(C(=O)CCC(=O)O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1.

What is the InChIKey of 4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid?

The InChIKey is GPCIVRIYBUOKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O9/c1-35(2,3)46-33(41)16-20-43-22-23-44-21-19-37(31(38)12-13-32(39)40)25-14-17-36(18-15-25)34(42)45-24-30-28-10-6-4-8-26(28)27-9-5-7-11-29(27)30/h4-11,25,30H,12-24H2,1-3H3,(H,39,40).

What are the key properties of 4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid?

4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid has a molecular weight of 638.76 g/mol, XLogP of 4.86, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 118109485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).