N-[1,3-bis(6-methoxy-3-oxohexoxy)-2-[(6-methoxy-3-oxohexoxy)methyl]propan-2-yl]-3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanamide

C38H62N2O14 — CID 167642543

About N-[1,3-bis(6-methoxy-3-oxohexoxy)-2-[(6-methoxy-3-oxohexoxy)methyl]propan-2-yl]-3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanamide

N-[1,3-bis(6-methoxy-3-oxohexoxy)-2-[(6-methoxy-3-oxohexoxy)methyl]propan-2-yl]-3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanamide (PubChem CID 167642543) has the molecular formula C38H62N2O14 and a molecular weight of 770.91 g/mol. Its IUPAC name is N-[1,3-bis(6-methoxy-3-oxohexoxy)-2-[(6-methoxy-3-oxohexoxy)methyl]propan-2-yl]-3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanamide.

Molecular Properties

• Compound Name: N-[1,3-bis(6-methoxy-3-oxohexoxy)-2-[(6-methoxy-3-oxohexoxy)methyl]propan-2-yl]-3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanamide
• PubChem CID: 167642543
• Molecular Formula: C38H62N2O14
• Molecular Weight: 770.91 g/mol
• Exact Mass: 770.42
• IUPAC Name: N-[1,3-bis(6-methoxy-3-oxohexoxy)-2-[(6-methoxy-3-oxohexoxy)methyl]propan-2-yl]-3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanamide
• SMILES: COCCCC(=O)CCOCC(COCCC(=O)CCCOC)(COCCC(=O)CCCOC)NC(=O)CCOCCCC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C38H62N2O14/c1-48-20-4-8-32(42)15-24-52-28-38(29-53-25-16-33(43)9-5-21-49-2,30-54-26-17-34(44)10-6-22-50-3)39-35(45)18-27-51-23-7-11-31(41)14-19-40-36(46)12-13-37(40)47/h12-13H,4-11,14-30H2,1-3H3,(H,39,45)
• InChIKey: CYXSEILMNDQRLI-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 199.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.91
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis(6-methoxy-3-oxohexoxy)-2-[(6-methoxy-3-oxohexoxy)methyl]propan-2-yl]-3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanamide?

The IUPAC name of N-[1,3-bis(6-methoxy-3-oxohexoxy)-2-[(6-methoxy-3-oxohexoxy)methyl]propan-2-yl]-3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanamide (CID 167642543) is N-[1,3-bis(6-methoxy-3-oxohexoxy)-2-[(6-methoxy-3-oxohexoxy)methyl]propan-2-yl]-3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanamide.

What is the SMILES notation for N-[1,3-bis(6-methoxy-3-oxohexoxy)-2-[(6-methoxy-3-oxohexoxy)methyl]propan-2-yl]-3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanamide?

The canonical SMILES for N-[1,3-bis(6-methoxy-3-oxohexoxy)-2-[(6-methoxy-3-oxohexoxy)methyl]propan-2-yl]-3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanamide is COCCCC(=O)CCOCC(COCCC(=O)CCCOC)(COCCC(=O)CCCOC)NC(=O)CCOCCCC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of N-[1,3-bis(6-methoxy-3-oxohexoxy)-2-[(6-methoxy-3-oxohexoxy)methyl]propan-2-yl]-3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanamide?

The InChIKey is CYXSEILMNDQRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62N2O14/c1-48-20-4-8-32(42)15-24-52-28-38(29-53-25-16-33(43)9-5-21-49-2,30-54-26-17-34(44)10-6-22-50-3)39-35(45)18-27-51-23-7-11-31(41)14-19-40-36(46)12-13-37(40)47/h12-13H,4-11,14-30H2,1-3H3,(H,39,45).

What are the key properties of N-[1,3-bis(6-methoxy-3-oxohexoxy)-2-[(6-methoxy-3-oxohexoxy)methyl]propan-2-yl]-3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanamide?

N-[1,3-bis(6-methoxy-3-oxohexoxy)-2-[(6-methoxy-3-oxohexoxy)methyl]propan-2-yl]-3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanamide has a molecular weight of 770.91 g/mol, XLogP of 2.12, 38 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-bis(6-methoxy-3-oxohexoxy)-2-[(6-methoxy-3-oxohexoxy)methyl]propan-2-yl]-3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanamide is sourced from PubChem (CID 167642543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).