N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide;3-ethoxy-N-methylpropanamide

C30H45N7O10 — CID 123416040

About N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide;3-ethoxy-N-methylpropanamide

N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide;3-ethoxy-N-methylpropanamide (PubChem CID 123416040) has the molecular formula C30H45N7O10 and a molecular weight of 663.73 g/mol. Its IUPAC name is N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide;3-ethoxy-N-methylpropanamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide;3-ethoxy-N-methylpropanamide
• PubChem CID: 123416040
• Molecular Formula: C30H45N7O10
• Molecular Weight: 663.73 g/mol
• Exact Mass: 663.32
• IUPAC Name: N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide;3-ethoxy-N-methylpropanamide
• SMILES: CC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.CCOCCC(=O)NC
• InChI: InChI=1S/C24H32N6O8.C6H13NO2/c1-16(14-19(33)27-10-8-25-17(31)6-12-29-21(35)2-3-22(29)36)15-20(34)28-11-9-26-18(32)7-13-30-23(37)4-5-24(30)38;1-3-9-5-4-6(8)7-2/h2-5,16H,6-15H2,1H3,(H,25,31)(H,26,32)(H,27,33)(H,28,34);3-5H2,1-2H3,(H,7,8)
• InChIKey: PAIGNFYLXADLBG-UHFFFAOYSA-N
• XLogP: -2.34
• TPSA: 229.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.73
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide;3-ethoxy-N-methylpropanamide?

The IUPAC name of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide;3-ethoxy-N-methylpropanamide (CID 123416040) is N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide;3-ethoxy-N-methylpropanamide.

What is the SMILES notation for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide;3-ethoxy-N-methylpropanamide?

The canonical SMILES for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide;3-ethoxy-N-methylpropanamide is CC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.CCOCCC(=O)NC.

What is the InChIKey of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide;3-ethoxy-N-methylpropanamide?

The InChIKey is PAIGNFYLXADLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O8.C6H13NO2/c1-16(14-19(33)27-10-8-25-17(31)6-12-29-21(35)2-3-22(29)36)15-20(34)28-11-9-26-18(32)7-13-30-23(37)4-5-24(30)38;1-3-9-5-4-6(8)7-2/h2-5,16H,6-15H2,1H3,(H,25,31)(H,26,32)(H,27,33)(H,28,34);3-5H2,1-2H3,(H,7,8).

What are the key properties of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide;3-ethoxy-N-methylpropanamide?

N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide;3-ethoxy-N-methylpropanamide has a molecular weight of 663.73 g/mol, XLogP of -2.34, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide;3-ethoxy-N-methylpropanamide is sourced from PubChem (CID 123416040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).