4-[[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]-1,2,5-trimethylpyrrole-3-carboxylic acid

C35H43N3O6 — CID 165466249

About 4-[[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]-1,2,5-trimethylpyrrole-3-carboxylic acid

4-[[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]-1,2,5-trimethylpyrrole-3-carboxylic acid (PubChem CID 165466249) has the molecular formula C35H43N3O6 and a molecular weight of 601.74 g/mol. Its IUPAC name is 4-[[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]-1,2,5-trimethylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]-1,2,5-trimethylpyrrole-3-carboxylic acid
• PubChem CID: 165466249
• Molecular Formula: C35H43N3O6
• Molecular Weight: 601.74 g/mol
• Exact Mass: 601.32
• IUPAC Name: 4-[[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]-1,2,5-trimethylpyrrole-3-carboxylic acid
• SMILES: Cc1c(CN(C(=O)OCC2c3ccccc3-c3ccccc32)C2CCC(NC(=O)OC(C)(C)C)CC2)c(C(=O)O)c(C)n1C
• InChI: InChI=1S/C35H43N3O6/c1-21-29(31(32(39)40)22(2)37(21)6)19-38(24-17-15-23(16-18-24)36-33(41)44-35(3,4)5)34(42)43-20-30-27-13-9-7-11-25(27)26-12-8-10-14-28(26)30/h7-14,23-24,30H,15-20H2,1-6H3,(H,36,41)(H,39,40)
• InChIKey: BFFQRQLULXUDBB-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 110.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.74
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]-1,2,5-trimethylpyrrole-3-carboxylic acid?

The IUPAC name of 4-[[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]-1,2,5-trimethylpyrrole-3-carboxylic acid (CID 165466249) is 4-[[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]-1,2,5-trimethylpyrrole-3-carboxylic acid.

What is the SMILES notation for 4-[[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]-1,2,5-trimethylpyrrole-3-carboxylic acid?

The canonical SMILES for 4-[[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]-1,2,5-trimethylpyrrole-3-carboxylic acid is Cc1c(CN(C(=O)OCC2c3ccccc3-c3ccccc32)C2CCC(NC(=O)OC(C)(C)C)CC2)c(C(=O)O)c(C)n1C.

What is the InChIKey of 4-[[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]-1,2,5-trimethylpyrrole-3-carboxylic acid?

The InChIKey is BFFQRQLULXUDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O6/c1-21-29(31(32(39)40)22(2)37(21)6)19-38(24-17-15-23(16-18-24)36-33(41)44-35(3,4)5)34(42)43-20-30-27-13-9-7-11-25(27)26-12-8-10-14-28(26)30/h7-14,23-24,30H,15-20H2,1-6H3,(H,36,41)(H,39,40).

What are the key properties of 4-[[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]-1,2,5-trimethylpyrrole-3-carboxylic acid?

4-[[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]-1,2,5-trimethylpyrrole-3-carboxylic acid has a molecular weight of 601.74 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]-1,2,5-trimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 165466249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).