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

C44H78N6O13 — CID 160949515

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

N-[2-[2-(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxymethyl]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;methane (PubChem CID 160949515) has the molecular formula C44H78N6O13 and a molecular weight of 899.14 g/mol. Its IUPAC name is N-[2-[2-(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxymethyl]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;methane.

Molecular Properties

• Compound Name: N-[2-[2-(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxymethyl]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;methane
• PubChem CID: 160949515
• Molecular Formula: C44H78N6O13
• Molecular Weight: 899.14 g/mol
• Exact Mass: 898.56
• IUPAC Name: N-[2-[2-(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxymethyl]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;methane
• SMILES: C.C.C.C.C.C.C.C.C#CCCOCC(COCCNC(=O)CCN1C(=O)C=CC1=O)(COCCNC(=O)CCN1C(=O)C=CC1=O)COCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C36H46N6O13.8CH4/c1-2-3-19-52-23-36(24-53-20-13-37-27(43)10-16-40-30(46)4-5-31(40)47,25-54-21-14-38-28(44)11-17-41-32(48)6-7-33(41)49)26-55-22-15-39-29(45)12-18-42-34(50)8-9-35(42)51;;;;;;;;/h1,4-9H,3,10-26H2,(H,37,43)(H,38,44)(H,39,45);8*1H4
• InChIKey: SVOLCSIZKGVZEO-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 236.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.14
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxymethyl]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;methane?

The IUPAC name of N-[2-[2-(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxymethyl]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;methane (CID 160949515) is N-[2-[2-(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxymethyl]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;methane.

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

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

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

The InChIKey is SVOLCSIZKGVZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O13.8CH4/c1-2-3-19-52-23-36(24-53-20-13-37-27(43)10-16-40-30(46)4-5-31(40)47,25-54-21-14-38-28(44)11-17-41-32(48)6-7-33(41)49)26-55-22-15-39-29(45)12-18-42-34(50)8-9-35(42)51;;;;;;;;/h1,4-9H,3,10-26H2,(H,37,43)(H,38,44)(H,39,45);8*1H4.

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

N-[2-[2-(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxymethyl]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;methane has a molecular weight of 899.14 g/mol, XLogP of 2.45, 28 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxymethyl]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;methane is sourced from PubChem (CID 160949515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).