N-[2-[2,2-bis(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C31H40N4O10 — CID 122551869

About N-[2-[2,2-bis(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[2-[2,2-bis(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 122551869) has the molecular formula C31H40N4O10 and a molecular weight of 628.68 g/mol. Its IUPAC name is N-[2-[2,2-bis(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-[2,2-bis(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• PubChem CID: 122551869
• Molecular Formula: C31H40N4O10
• Molecular Weight: 628.68 g/mol
• Exact Mass: 628.27
• IUPAC Name: N-[2-[2,2-bis(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• SMILES: C#CCCOCC(COCCC#C)(COCCNC(=O)CCN1C(=O)C=CC1=O)COCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C31H40N4O10/c1-3-5-17-42-21-31(22-43-18-6-4-2,23-44-19-13-32-25(36)11-15-34-27(38)7-8-28(34)39)24-45-20-14-33-26(37)12-16-35-29(40)9-10-30(35)41/h1-2,7-10H,5-6,11-24H2,(H,32,36)(H,33,37)
• InChIKey: WYOVTQDDCVKLLL-UHFFFAOYSA-N
• XLogP: -1.05
• TPSA: 169.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.68
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,2-bis(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The IUPAC name of N-[2-[2,2-bis(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 122551869) is N-[2-[2,2-bis(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

What is the SMILES notation for N-[2-[2,2-bis(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The canonical SMILES for N-[2-[2,2-bis(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is C#CCCOCC(COCCC#C)(COCCNC(=O)CCN1C(=O)C=CC1=O)COCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of N-[2-[2,2-bis(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The InChIKey is WYOVTQDDCVKLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O10/c1-3-5-17-42-21-31(22-43-18-6-4-2,23-44-19-13-32-25(36)11-15-34-27(38)7-8-28(34)39)24-45-20-14-33-26(37)12-16-35-29(40)9-10-30(35)41/h1-2,7-10H,5-6,11-24H2,(H,32,36)(H,33,37).

What are the key properties of N-[2-[2,2-bis(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

N-[2-[2,2-bis(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 628.68 g/mol, XLogP of -1.05, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2,2-bis(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 122551869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).