2-[1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylcarbamic acid

C27H37N5O8 — CID 134496669

About 2-[1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylcarbamic acid

2-[1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylcarbamic acid (PubChem CID 134496669) has the molecular formula C27H37N5O8 and a molecular weight of 559.62 g/mol. Its IUPAC name is 2-[1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylcarbamic acid
• PubChem CID: 134496669
• Molecular Formula: C27H37N5O8
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.26
• IUPAC Name: 2-[1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylcarbamic acid
• SMILES: CC(=NOCCNC(=O)O)c1ccc(OCCCC(=O)NCCNC(=O)CCCCCN2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C27H37N5O8/c1-20(31-40-19-16-30-27(37)38)21-8-10-22(11-9-21)39-18-5-7-24(34)29-15-14-28-23(33)6-3-2-4-17-32-25(35)12-13-26(32)36/h8-13,30H,2-7,14-19H2,1H3,(H,28,33)(H,29,34)(H,37,38)
• InChIKey: JEPFFAKMDBTFQS-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 175.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylcarbamic acid?

The IUPAC name of 2-[1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylcarbamic acid (CID 134496669) is 2-[1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylcarbamic acid.

What is the SMILES notation for 2-[1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylcarbamic acid?

The canonical SMILES for 2-[1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylcarbamic acid is CC(=NOCCNC(=O)O)c1ccc(OCCCC(=O)NCCNC(=O)CCCCCN2C(=O)C=CC2=O)cc1.

What is the InChIKey of 2-[1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylcarbamic acid?

The InChIKey is JEPFFAKMDBTFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O8/c1-20(31-40-19-16-30-27(37)38)21-8-10-22(11-9-21)39-18-5-7-24(34)29-15-14-28-23(33)6-3-2-4-17-32-25(35)12-13-26(32)36/h8-13,30H,2-7,14-19H2,1H3,(H,28,33)(H,29,34)(H,37,38).

What are the key properties of 2-[1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylcarbamic acid?

2-[1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylcarbamic acid has a molecular weight of 559.62 g/mol, XLogP of 1.57, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]phenyl]ethylideneamino]oxyethylcarbamic acid is sourced from PubChem (CID 134496669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).