dibutyl 2-[[4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate

C37H66N4O13 — CID 164724922

About dibutyl 2-[[4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate

dibutyl 2-[[4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate (PubChem CID 164724922) has the molecular formula C37H66N4O13 and a molecular weight of 774.95 g/mol. Its IUPAC name is dibutyl 2-[[4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: dibutyl 2-[[4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
• PubChem CID: 164724922
• Molecular Formula: C37H66N4O13
• Molecular Weight: 774.95 g/mol
• Exact Mass: 774.46
• IUPAC Name: dibutyl 2-[[4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
• SMILES: CCCCOC(=O)CCC(NC(=O)CCC(NC(=O)COCCOCCN)C(=O)NC(CCC(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC
• InChI: InChI=1S/C37H66N4O13/c1-5-9-20-51-33(44)17-14-29(36(47)53-22-11-7-3)40-31(42)16-13-28(39-32(43)27-50-26-25-49-24-19-38)35(46)41-30(37(48)54-23-12-8-4)15-18-34(45)52-21-10-6-2/h28-30H,5-27,38H2,1-4H3,(H,39,43)(H,40,42)(H,41,46)
• InChIKey: ALAPXZVJDNDFCL-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 236.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.95
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-[[4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate?

The IUPAC name of dibutyl 2-[[4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate (CID 164724922) is dibutyl 2-[[4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate.

What is the SMILES notation for dibutyl 2-[[4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate?

The canonical SMILES for dibutyl 2-[[4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate is CCCCOC(=O)CCC(NC(=O)CCC(NC(=O)COCCOCCN)C(=O)NC(CCC(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC.

What is the InChIKey of dibutyl 2-[[4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate?

The InChIKey is ALAPXZVJDNDFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66N4O13/c1-5-9-20-51-33(44)17-14-29(36(47)53-22-11-7-3)40-31(42)16-13-28(39-32(43)27-50-26-25-49-24-19-38)35(46)41-30(37(48)54-23-12-8-4)15-18-34(45)52-21-10-6-2/h28-30H,5-27,38H2,1-4H3,(H,39,43)(H,40,42)(H,41,46).

What are the key properties of dibutyl 2-[[4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate?

dibutyl 2-[[4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate has a molecular weight of 774.95 g/mol, XLogP of 2.15, 34 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dibutyl 2-[[4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate is sourced from PubChem (CID 164724922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).