1-[2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;3-(5-cyclopropylpentyl)-7-methoxy-1H-quinoxalin-2-one;ethane

C31H48N4O7 — CID 144537814

About 1-[2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;3-(5-cyclopropylpentyl)-7-methoxy-1H-quinoxalin-2-one;ethane

1-[2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;3-(5-cyclopropylpentyl)-7-methoxy-1H-quinoxalin-2-one;ethane (PubChem CID 144537814) has the molecular formula C31H48N4O7 and a molecular weight of 588.75 g/mol. Its IUPAC name is 1-[2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;3-(5-cyclopropylpentyl)-7-methoxy-1H-quinoxalin-2-one;ethane.

Molecular Properties

• Compound Name: 1-[2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;3-(5-cyclopropylpentyl)-7-methoxy-1H-quinoxalin-2-one;ethane
• PubChem CID: 144537814
• Molecular Formula: C31H48N4O7
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.35
• IUPAC Name: 1-[2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;3-(5-cyclopropylpentyl)-7-methoxy-1H-quinoxalin-2-one;ethane
• SMILES: CC.CC(C)(C)C(NC(=O)O)C(=O)N1CCCC1C(=O)O.COc1ccc2nc(CCCCCC3CC3)c(=O)[nH]c2c1
• InChI: InChI=1S/C17H22N2O2.C12H20N2O5.C2H6/c1-21-13-9-10-14-16(11-13)19-17(20)15(18-14)6-4-2-3-5-12-7-8-12;1-12(2,3)8(13-11(18)19)9(15)14-6-4-5-7(14)10(16)17;1-2/h9-12H,2-8H2,1H3,(H,19,20);7-8,13H,4-6H2,1-3H3,(H,16,17)(H,18,19);1-2H3
• InChIKey: LYLUWVPCZZKTOU-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 161.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;3-(5-cyclopropylpentyl)-7-methoxy-1H-quinoxalin-2-one;ethane?

The IUPAC name of 1-[2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;3-(5-cyclopropylpentyl)-7-methoxy-1H-quinoxalin-2-one;ethane (CID 144537814) is 1-[2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;3-(5-cyclopropylpentyl)-7-methoxy-1H-quinoxalin-2-one;ethane.

What is the SMILES notation for 1-[2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;3-(5-cyclopropylpentyl)-7-methoxy-1H-quinoxalin-2-one;ethane?

The canonical SMILES for 1-[2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;3-(5-cyclopropylpentyl)-7-methoxy-1H-quinoxalin-2-one;ethane is CC.CC(C)(C)C(NC(=O)O)C(=O)N1CCCC1C(=O)O.COc1ccc2nc(CCCCCC3CC3)c(=O)[nH]c2c1.

What is the InChIKey of 1-[2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;3-(5-cyclopropylpentyl)-7-methoxy-1H-quinoxalin-2-one;ethane?

The InChIKey is LYLUWVPCZZKTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2.C12H20N2O5.C2H6/c1-21-13-9-10-14-16(11-13)19-17(20)15(18-14)6-4-2-3-5-12-7-8-12;1-12(2,3)8(13-11(18)19)9(15)14-6-4-5-7(14)10(16)17;1-2/h9-12H,2-8H2,1H3,(H,19,20);7-8,13H,4-6H2,1-3H3,(H,16,17)(H,18,19);1-2H3.

What are the key properties of 1-[2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;3-(5-cyclopropylpentyl)-7-methoxy-1H-quinoxalin-2-one;ethane?

1-[2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;3-(5-cyclopropylpentyl)-7-methoxy-1H-quinoxalin-2-one;ethane has a molecular weight of 588.75 g/mol, XLogP of 5.22, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;3-(5-cyclopropylpentyl)-7-methoxy-1H-quinoxalin-2-one;ethane is sourced from PubChem (CID 144537814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).