4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid

C32H38N4O6 — CID 165468829

About 4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid

4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 165468829) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is 4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid
• PubChem CID: 165468829
• Molecular Formula: C32H38N4O6
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.28
• IUPAC Name: 4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid
• SMILES: Cn1cc(CN(C(=O)OCC2c3ccccc3-c3ccccc32)C2CCCN(C(=O)OC(C)(C)C)CC2)c(C(=O)O)n1
• InChI: InChI=1S/C32H38N4O6/c1-32(2,3)42-30(39)35-16-9-10-22(15-17-35)36(19-21-18-34(4)33-28(21)29(37)38)31(40)41-20-27-25-13-7-5-11-23(25)24-12-6-8-14-26(24)27/h5-8,11-14,18,22,27H,9-10,15-17,19-20H2,1-4H3,(H,37,38)
• InChIKey: ZVVFEUYMQDKIEX-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 114.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid?

The IUPAC name of 4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid (CID 165468829) is 4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid.

What is the SMILES notation for 4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid?

The canonical SMILES for 4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid is Cn1cc(CN(C(=O)OCC2c3ccccc3-c3ccccc32)C2CCCN(C(=O)OC(C)(C)C)CC2)c(C(=O)O)n1.

What is the InChIKey of 4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid?

The InChIKey is ZVVFEUYMQDKIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O6/c1-32(2,3)42-30(39)35-16-9-10-22(15-17-35)36(19-21-18-34(4)33-28(21)29(37)38)31(40)41-20-27-25-13-7-5-11-23(25)24-12-6-8-14-26(24)27/h5-8,11-14,18,22,27H,9-10,15-17,19-20H2,1-4H3,(H,37,38).

What are the key properties of 4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid?

4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 574.68 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 165468829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).