1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid

C35H44N4O9 — CID 176610870

About 1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid

1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid (PubChem CID 176610870) has the molecular formula C35H44N4O9 and a molecular weight of 664.76 g/mol. Its IUPAC name is 1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid
• PubChem CID: 176610870
• Molecular Formula: C35H44N4O9
• Molecular Weight: 664.76 g/mol
• Exact Mass: 664.31
• IUPAC Name: 1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC1CC(C(=O)N2CC(NC(=O)OC(C)(C)C)CC2C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1
• InChI: InChI=1S/C35H44N4O9/c1-34(2,3)47-31(43)36-20-15-27(29(40)38-17-21(16-28(38)30(41)42)37-32(44)48-35(4,5)6)39(18-20)33(45)46-19-26-24-13-9-7-11-22(24)23-12-8-10-14-25(23)26/h7-14,20-21,26-28H,15-19H2,1-6H3,(H,36,43)(H,37,44)(H,41,42)
• InChIKey: AFWOODOANAHGRN-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 163.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.76
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid (CID 176610870) is 1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)NC1CC(C(=O)N2CC(NC(=O)OC(C)(C)C)CC2C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1.

What is the InChIKey of 1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid?

The InChIKey is AFWOODOANAHGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O9/c1-34(2,3)47-31(43)36-20-15-27(29(40)38-17-21(16-28(38)30(41)42)37-32(44)48-35(4,5)6)39(18-20)33(45)46-19-26-24-13-9-7-11-22(24)23-12-8-10-14-25(23)26/h7-14,20-21,26-28H,15-19H2,1-6H3,(H,36,43)(H,37,44)(H,41,42).

What are the key properties of 1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid?

1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid has a molecular weight of 664.76 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 176610870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).