diethyl 2-[1-[2-(2-aminopropoxymethyl)-2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxymethyl]butoxy]propan-2-ylamino]butanedioate

C31H59N3O11 — CID 118682402

About diethyl 2-[1-[2-(2-aminopropoxymethyl)-2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxymethyl]butoxy]propan-2-ylamino]butanedioate

diethyl 2-[1-[2-(2-aminopropoxymethyl)-2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxymethyl]butoxy]propan-2-ylamino]butanedioate (PubChem CID 118682402) has the molecular formula C31H59N3O11 and a molecular weight of 649.82 g/mol. Its IUPAC name is diethyl 2-[1-[2-(2-aminopropoxymethyl)-2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxymethyl]butoxy]propan-2-ylamino]butanedioate.

Molecular Properties

• Compound Name: diethyl 2-[1-[2-(2-aminopropoxymethyl)-2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxymethyl]butoxy]propan-2-ylamino]butanedioate
• PubChem CID: 118682402
• Molecular Formula: C31H59N3O11
• Molecular Weight: 649.82 g/mol
• Exact Mass: 649.41
• IUPAC Name: diethyl 2-[1-[2-(2-aminopropoxymethyl)-2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxymethyl]butoxy]propan-2-ylamino]butanedioate
• SMILES: CCOC(=O)CC(NC(C)COCC(CC)(COCC(C)N)COCC(C)NC(CC(=O)OCC)C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C31H59N3O11/c1-9-31(19-39-16-22(6)32,20-40-17-23(7)33-25(29(37)44-12-4)14-27(35)42-10-2)21-41-18-24(8)34-26(30(38)45-13-5)15-28(36)43-11-3/h22-26,33-34H,9-21,32H2,1-8H3
• InChIKey: ZFGFLXUCROOWPL-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 182.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.82
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-[2-(2-aminopropoxymethyl)-2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxymethyl]butoxy]propan-2-ylamino]butanedioate?

The IUPAC name of diethyl 2-[1-[2-(2-aminopropoxymethyl)-2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxymethyl]butoxy]propan-2-ylamino]butanedioate (CID 118682402) is diethyl 2-[1-[2-(2-aminopropoxymethyl)-2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxymethyl]butoxy]propan-2-ylamino]butanedioate.

What is the SMILES notation for diethyl 2-[1-[2-(2-aminopropoxymethyl)-2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxymethyl]butoxy]propan-2-ylamino]butanedioate?

The canonical SMILES for diethyl 2-[1-[2-(2-aminopropoxymethyl)-2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxymethyl]butoxy]propan-2-ylamino]butanedioate is CCOC(=O)CC(NC(C)COCC(CC)(COCC(C)N)COCC(C)NC(CC(=O)OCC)C(=O)OCC)C(=O)OCC.

What is the InChIKey of diethyl 2-[1-[2-(2-aminopropoxymethyl)-2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxymethyl]butoxy]propan-2-ylamino]butanedioate?

The InChIKey is ZFGFLXUCROOWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59N3O11/c1-9-31(19-39-16-22(6)32,20-40-17-23(7)33-25(29(37)44-12-4)14-27(35)42-10-2)21-41-18-24(8)34-26(30(38)45-13-5)15-28(36)43-11-3/h22-26,33-34H,9-21,32H2,1-8H3.

What are the key properties of diethyl 2-[1-[2-(2-aminopropoxymethyl)-2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxymethyl]butoxy]propan-2-ylamino]butanedioate?

diethyl 2-[1-[2-(2-aminopropoxymethyl)-2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxymethyl]butoxy]propan-2-ylamino]butanedioate has a molecular weight of 649.82 g/mol, XLogP of 1.51, 27 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[1-[2-(2-aminopropoxymethyl)-2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxymethyl]butoxy]propan-2-ylamino]butanedioate is sourced from PubChem (CID 118682402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).