N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane

C25H50N4O5S — CID 145348726

About N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane

N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane (PubChem CID 145348726) has the molecular formula C25H50N4O5S and a molecular weight of 518.77 g/mol. Its IUPAC name is N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane.

Molecular Properties

• Compound Name: N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane
• PubChem CID: 145348726
• Molecular Formula: C25H50N4O5S
• Molecular Weight: 518.77 g/mol
• Exact Mass: 518.35
• IUPAC Name: N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane
• SMILES: CC.CC.CC.CC(=O)CC(C(=O)NCCN)N(C)C(=O)CCCCCSC1CC(=O)N(C)C1=O
• InChI: InChI=1S/C19H32N4O5S.3C2H6/c1-13(24)11-14(18(27)21-9-8-20)22(2)16(25)7-5-4-6-10-29-15-12-17(26)23(3)19(15)28;3*1-2/h14-15H,4-12,20H2,1-3H3,(H,21,27);3*1-2H3
• InChIKey: HIPROGOPXLEIJZ-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 129.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.77
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane?

The IUPAC name of N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane (CID 145348726) is N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane.

What is the SMILES notation for N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane?

The canonical SMILES for N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane is CC.CC.CC.CC(=O)CC(C(=O)NCCN)N(C)C(=O)CCCCCSC1CC(=O)N(C)C1=O.

What is the InChIKey of N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane?

The InChIKey is HIPROGOPXLEIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O5S.3C2H6/c1-13(24)11-14(18(27)21-9-8-20)22(2)16(25)7-5-4-6-10-29-15-12-17(26)23(3)19(15)28;3*1-2/h14-15H,4-12,20H2,1-3H3,(H,21,27);3*1-2H3.

What are the key properties of N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane?

N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane has a molecular weight of 518.77 g/mol, XLogP of 3.00, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane is sourced from PubChem (CID 145348726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).