3-[9H-fluoren-9-ylmethoxycarbonyl-[[1-(methoxymethyl)cyclobutyl]methyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C32H40N2O7 — CID 165469401

About 3-[9H-fluoren-9-ylmethoxycarbonyl-[[1-(methoxymethyl)cyclobutyl]methyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

3-[9H-fluoren-9-ylmethoxycarbonyl-[[1-(methoxymethyl)cyclobutyl]methyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 165469401) has the molecular formula C32H40N2O7 and a molecular weight of 564.68 g/mol. Its IUPAC name is 3-[9H-fluoren-9-ylmethoxycarbonyl-[[1-(methoxymethyl)cyclobutyl]methyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[9H-fluoren-9-ylmethoxycarbonyl-[[1-(methoxymethyl)cyclobutyl]methyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 165469401
• Molecular Formula: C32H40N2O7
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.28
• IUPAC Name: 3-[9H-fluoren-9-ylmethoxycarbonyl-[[1-(methoxymethyl)cyclobutyl]methyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
• SMILES: COCC1(CN(C(=O)OCC2c3ccccc3-c3ccccc32)C2(C(=O)O)CCN(C(=O)OC(C)(C)C)C2)CCC1
• InChI: InChI=1S/C32H40N2O7/c1-30(2,3)41-28(37)33-17-16-32(20-33,27(35)36)34(19-31(21-39-4)14-9-15-31)29(38)40-18-26-24-12-7-5-10-22(24)23-11-6-8-13-25(23)26/h5-8,10-13,26H,9,14-21H2,1-4H3,(H,35,36)
• InChIKey: GXKIUPODFUPSIK-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[9H-fluoren-9-ylmethoxycarbonyl-[[1-(methoxymethyl)cyclobutyl]methyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 165469401) is 3-[9H-fluoren-9-ylmethoxycarbonyl-[[1-(methoxymethyl)cyclobutyl]methyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for 3-[9H-fluoren-9-ylmethoxycarbonyl-[[1-(methoxymethyl)cyclobutyl]methyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is COCC1(CN(C(=O)OCC2c3ccccc3-c3ccccc32)C2(C(=O)O)CCN(C(=O)OC(C)(C)C)C2)CCC1.

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

The InChIKey is GXKIUPODFUPSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O7/c1-30(2,3)41-28(37)33-17-16-32(20-33,27(35)36)34(19-31(21-39-4)14-9-15-31)29(38)40-18-26-24-12-7-5-10-22(24)23-11-6-8-13-25(23)26/h5-8,10-13,26H,9,14-21H2,1-4H3,(H,35,36).

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

3-[9H-fluoren-9-ylmethoxycarbonyl-[[1-(methoxymethyl)cyclobutyl]methyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 564.68 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9H-fluoren-9-ylmethoxycarbonyl-[[1-(methoxymethyl)cyclobutyl]methyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 165469401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).