2-butylsulfanylethanamine;N'-[4-(2-butylsulfanylethylamino)-4-oxobutyl]-4-ethyl-2-methylpentanediamide;(2,5-dioxopyrrolidin-1-yl) 4-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]butanoate

C40H75N7O9S2 — CID 90905738

About 2-butylsulfanylethanamine;N'-[4-(2-butylsulfanylethylamino)-4-oxobutyl]-4-ethyl-2-methylpentanediamide;(2,5-dioxopyrrolidin-1-yl) 4-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]butanoate

2-butylsulfanylethanamine;N'-[4-(2-butylsulfanylethylamino)-4-oxobutyl]-4-ethyl-2-methylpentanediamide;(2,5-dioxopyrrolidin-1-yl) 4-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]butanoate (PubChem CID 90905738) has the molecular formula C40H75N7O9S2 and a molecular weight of 862.21 g/mol. Its IUPAC name is 2-butylsulfanylethanamine;N'-[4-(2-butylsulfanylethylamino)-4-oxobutyl]-4-ethyl-2-methylpentanediamide;(2,5-dioxopyrrolidin-1-yl) 4-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]butanoate.

Molecular Properties

• Compound Name: 2-butylsulfanylethanamine;N'-[4-(2-butylsulfanylethylamino)-4-oxobutyl]-4-ethyl-2-methylpentanediamide;(2,5-dioxopyrrolidin-1-yl) 4-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]butanoate
• PubChem CID: 90905738
• Molecular Formula: C40H75N7O9S2
• Molecular Weight: 862.21 g/mol
• Exact Mass: 861.51
• IUPAC Name: 2-butylsulfanylethanamine;N'-[4-(2-butylsulfanylethylamino)-4-oxobutyl]-4-ethyl-2-methylpentanediamide;(2,5-dioxopyrrolidin-1-yl) 4-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]butanoate
• SMILES: CCC(CC(C)C(N)=O)C(=O)NCCCC(=O)ON1C(=O)CCC1=O.CCCCSCCN.CCCCSCCNC(=O)CCCNC(=O)C(CC)CC(C)C(N)=O
• InChI: InChI=1S/C18H35N3O3S.C16H25N3O6.C6H15NS/c1-4-6-11-25-12-10-20-16(22)8-7-9-21-18(24)15(5-2)13-14(3)17(19)23;1-3-11(9-10(2)15(17)23)16(24)18-8-4-5-14(22)25-19-12(20)6-7-13(19)21;1-2-3-5-8-6-4-7/h14-15H,4-13H2,1-3H3,(H2,19,23)(H,20,22)(H,21,24);10-11H,3-9H2,1-2H3,(H2,17,23)(H,18,24);2-7H2,1H3
• InChIKey: VEUSDSFWGWONAX-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 263.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.21
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 2-butylsulfanylethanamine;N'-[4-(2-butylsulfanylethylamino)-4-oxobutyl]-4-ethyl-2-methylpentanediamide;(2,5-dioxopyrrolidin-1-yl) 4-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]butanoate?

The IUPAC name of 2-butylsulfanylethanamine;N'-[4-(2-butylsulfanylethylamino)-4-oxobutyl]-4-ethyl-2-methylpentanediamide;(2,5-dioxopyrrolidin-1-yl) 4-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]butanoate (CID 90905738) is 2-butylsulfanylethanamine;N'-[4-(2-butylsulfanylethylamino)-4-oxobutyl]-4-ethyl-2-methylpentanediamide;(2,5-dioxopyrrolidin-1-yl) 4-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]butanoate.

What is the SMILES notation for 2-butylsulfanylethanamine;N'-[4-(2-butylsulfanylethylamino)-4-oxobutyl]-4-ethyl-2-methylpentanediamide;(2,5-dioxopyrrolidin-1-yl) 4-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]butanoate?

The canonical SMILES for 2-butylsulfanylethanamine;N'-[4-(2-butylsulfanylethylamino)-4-oxobutyl]-4-ethyl-2-methylpentanediamide;(2,5-dioxopyrrolidin-1-yl) 4-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]butanoate is CCC(CC(C)C(N)=O)C(=O)NCCCC(=O)ON1C(=O)CCC1=O.CCCCSCCN.CCCCSCCNC(=O)CCCNC(=O)C(CC)CC(C)C(N)=O.

What is the InChIKey of 2-butylsulfanylethanamine;N'-[4-(2-butylsulfanylethylamino)-4-oxobutyl]-4-ethyl-2-methylpentanediamide;(2,5-dioxopyrrolidin-1-yl) 4-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]butanoate?

The InChIKey is VEUSDSFWGWONAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O3S.C16H25N3O6.C6H15NS/c1-4-6-11-25-12-10-20-16(22)8-7-9-21-18(24)15(5-2)13-14(3)17(19)23;1-3-11(9-10(2)15(17)23)16(24)18-8-4-5-14(22)25-19-12(20)6-7-13(19)21;1-2-3-5-8-6-4-7/h14-15H,4-13H2,1-3H3,(H2,19,23)(H,20,22)(H,21,24);10-11H,3-9H2,1-2H3,(H2,17,23)(H,18,24);2-7H2,1H3.

What are the key properties of 2-butylsulfanylethanamine;N'-[4-(2-butylsulfanylethylamino)-4-oxobutyl]-4-ethyl-2-methylpentanediamide;(2,5-dioxopyrrolidin-1-yl) 4-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]butanoate?

2-butylsulfanylethanamine;N'-[4-(2-butylsulfanylethylamino)-4-oxobutyl]-4-ethyl-2-methylpentanediamide;(2,5-dioxopyrrolidin-1-yl) 4-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]butanoate has a molecular weight of 862.21 g/mol, XLogP of 3.58, 30 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanylethanamine;N'-[4-(2-butylsulfanylethylamino)-4-oxobutyl]-4-ethyl-2-methylpentanediamide;(2,5-dioxopyrrolidin-1-yl) 4-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]butanoate is sourced from PubChem (CID 90905738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).