1-[2-[[2,2-dimethyl-3-[3-(3-oxo-4H-quinoxalin-2-yl)phenoxy]propoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane

C31H40N4O7 — CID 143807037

About 1-[2-[[2,2-dimethyl-3-[3-(3-oxo-4H-quinoxalin-2-yl)phenoxy]propoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane

1-[2-[[2,2-dimethyl-3-[3-(3-oxo-4H-quinoxalin-2-yl)phenoxy]propoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane (PubChem CID 143807037) has the molecular formula C31H40N4O7 and a molecular weight of 580.68 g/mol. Its IUPAC name is 1-[2-[[2,2-dimethyl-3-[3-(3-oxo-4H-quinoxalin-2-yl)phenoxy]propoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane.

Molecular Properties

• Compound Name: 1-[2-[[2,2-dimethyl-3-[3-(3-oxo-4H-quinoxalin-2-yl)phenoxy]propoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane
• PubChem CID: 143807037
• Molecular Formula: C31H40N4O7
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.29
• IUPAC Name: 1-[2-[[2,2-dimethyl-3-[3-(3-oxo-4H-quinoxalin-2-yl)phenoxy]propoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane
• SMILES: CC(C)(COC(=O)NCC(=O)N1CCCC1C(=O)O)COc1cccc(-c2nc3ccccc3[nH]c2=O)c1.CC(C)C
• InChI: InChI=1S/C27H30N4O7.C4H10/c1-27(2,16-38-26(36)28-14-22(32)31-12-6-11-21(31)25(34)35)15-37-18-8-5-7-17(13-18)23-24(33)30-20-10-4-3-9-19(20)29-23;1-4(2)3/h3-5,7-10,13,21H,6,11-12,14-16H2,1-2H3,(H,28,36)(H,30,33)(H,34,35);4H,1-3H3
• InChIKey: WGDGPDSCZWXUFT-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 150.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2,2-dimethyl-3-[3-(3-oxo-4H-quinoxalin-2-yl)phenoxy]propoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane?

The IUPAC name of 1-[2-[[2,2-dimethyl-3-[3-(3-oxo-4H-quinoxalin-2-yl)phenoxy]propoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane (CID 143807037) is 1-[2-[[2,2-dimethyl-3-[3-(3-oxo-4H-quinoxalin-2-yl)phenoxy]propoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane.

What is the SMILES notation for 1-[2-[[2,2-dimethyl-3-[3-(3-oxo-4H-quinoxalin-2-yl)phenoxy]propoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane?

The canonical SMILES for 1-[2-[[2,2-dimethyl-3-[3-(3-oxo-4H-quinoxalin-2-yl)phenoxy]propoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane is CC(C)(COC(=O)NCC(=O)N1CCCC1C(=O)O)COc1cccc(-c2nc3ccccc3[nH]c2=O)c1.CC(C)C.

What is the InChIKey of 1-[2-[[2,2-dimethyl-3-[3-(3-oxo-4H-quinoxalin-2-yl)phenoxy]propoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane?

The InChIKey is WGDGPDSCZWXUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O7.C4H10/c1-27(2,16-38-26(36)28-14-22(32)31-12-6-11-21(31)25(34)35)15-37-18-8-5-7-17(13-18)23-24(33)30-20-10-4-3-9-19(20)29-23;1-4(2)3/h3-5,7-10,13,21H,6,11-12,14-16H2,1-2H3,(H,28,36)(H,30,33)(H,34,35);4H,1-3H3.

What are the key properties of 1-[2-[[2,2-dimethyl-3-[3-(3-oxo-4H-quinoxalin-2-yl)phenoxy]propoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane?

1-[2-[[2,2-dimethyl-3-[3-(3-oxo-4H-quinoxalin-2-yl)phenoxy]propoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane has a molecular weight of 580.68 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2,2-dimethyl-3-[3-(3-oxo-4H-quinoxalin-2-yl)phenoxy]propoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane is sourced from PubChem (CID 143807037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).