2-[[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxy-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate

C39H57N7O17 — CID 59689060

About 2-[[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxy-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate

2-[[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxy-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate (PubChem CID 59689060) has the molecular formula C39H57N7O17 and a molecular weight of 895.92 g/mol. Its IUPAC name is 2-[[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxy-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate.

Molecular Properties

• Compound Name: 2-[[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxy-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate
• PubChem CID: 59689060
• Molecular Formula: C39H57N7O17
• Molecular Weight: 895.92 g/mol
• Exact Mass: 895.38
• IUPAC Name: 2-[[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxy-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate
• SMILES: CC(=O)CN(CCOC(=O)CNC(=O)OCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)CNC(=O)OCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C39H57N7O17/c1-29(47)28-44(63-37(55)27-43-39(57)62-25-23-59-20-15-41-31(49)9-5-3-7-17-46-34(52)12-13-35(46)53)18-21-60-36(54)26-42-38(56)61-24-22-58-19-14-40-30(48)8-4-2-6-16-45-32(50)10-11-33(45)51/h10-13H,2-9,14-28H2,1H3,(H,40,48)(H,41,49)(H,42,56)(H,43,57)
• InChIKey: JHMLGQMQNQCCTI-UHFFFAOYSA-N
• XLogP: -1.43
• TPSA: 300.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.92
LogP ≤ 5	-1.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxy-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate?

The IUPAC name of 2-[[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxy-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate (CID 59689060) is 2-[[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxy-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate.

What is the SMILES notation for 2-[[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxy-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate?

The canonical SMILES for 2-[[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxy-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate is CC(=O)CN(CCOC(=O)CNC(=O)OCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)CNC(=O)OCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of 2-[[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxy-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate?

The InChIKey is JHMLGQMQNQCCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57N7O17/c1-29(47)28-44(63-37(55)27-43-39(57)62-25-23-59-20-15-41-31(49)9-5-3-7-17-46-34(52)12-13-35(46)53)18-21-60-36(54)26-42-38(56)61-24-22-58-19-14-40-30(48)8-4-2-6-16-45-32(50)10-11-33(45)51/h10-13H,2-9,14-28H2,1H3,(H,40,48)(H,41,49)(H,42,56)(H,43,57).

What are the key properties of 2-[[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxy-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate?

2-[[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxy-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate has a molecular weight of 895.92 g/mol, XLogP of -1.43, 34 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxy-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate is sourced from PubChem (CID 59689060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).