[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate

C28H33N3O10 — CID 90373545

About [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate

[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate (PubChem CID 90373545) has the molecular formula C28H33N3O10 and a molecular weight of 571.58 g/mol. Its IUPAC name is [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate.

Molecular Properties

• Compound Name: [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate
• PubChem CID: 90373545
• Molecular Formula: C28H33N3O10
• Molecular Weight: 571.58 g/mol
• Exact Mass: 571.22
• IUPAC Name: [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate
• SMILES: O=C(CCCCCN1C(=O)C=CC1=O)NCCCCCC(=O)OC(OC(=O)ON1C(=O)CCC1=O)c1ccccc1
• InChI: InChI=1S/C28H33N3O10/c32-21(12-6-3-9-19-30-22(33)14-15-23(30)34)29-18-8-2-7-13-26(37)39-27(20-10-4-1-5-11-20)40-28(38)41-31-24(35)16-17-25(31)36/h1,4-5,10-11,14-15,27H,2-3,6-9,12-13,16-19H2,(H,29,32)
• InChIKey: CIJIRLCBNWEBJC-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 165.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate?

The IUPAC name of [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate (CID 90373545) is [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate.

What is the SMILES notation for [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate?

The canonical SMILES for [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate is O=C(CCCCCN1C(=O)C=CC1=O)NCCCCCC(=O)OC(OC(=O)ON1C(=O)CCC1=O)c1ccccc1.

What is the InChIKey of [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate?

The InChIKey is CIJIRLCBNWEBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O10/c32-21(12-6-3-9-19-30-22(33)14-15-23(30)34)29-18-8-2-7-13-26(37)39-27(20-10-4-1-5-11-20)40-28(38)41-31-24(35)16-17-25(31)36/h1,4-5,10-11,14-15,27H,2-3,6-9,12-13,16-19H2,(H,29,32).

What are the key properties of [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate?

[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate has a molecular weight of 571.58 g/mol, XLogP of 2.61, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate is sourced from PubChem (CID 90373545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).