2-(2-aminoethyldisulfanyl)ethanamine;deuterio(iodo)methane;methyl 1-[2-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylate

C21H39IN4O6S4 — CID 159474598

About 2-(2-aminoethyldisulfanyl)ethanamine;deuterio(iodo)methane;methyl 1-[2-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylate

2-(2-aminoethyldisulfanyl)ethanamine;deuterio(iodo)methane;methyl 1-[2-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 159474598) has the molecular formula C21H39IN4O6S4 and a molecular weight of 699.74 g/mol. Its IUPAC name is 2-(2-aminoethyldisulfanyl)ethanamine;deuterio(iodo)methane;methyl 1-[2-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: 2-(2-aminoethyldisulfanyl)ethanamine;deuterio(iodo)methane;methyl 1-[2-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 159474598
• Molecular Formula: C21H39IN4O6S4
• Molecular Weight: 699.74 g/mol
• Exact Mass: 699.09
• IUPAC Name: 2-(2-aminoethyldisulfanyl)ethanamine;deuterio(iodo)methane;methyl 1-[2-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylate
• SMILES: COC(=O)C1CC(=O)N(CCSSCCN2CC(C(=O)OC)CC2=O)C1.NCCSSCCN.[2H]CI
• InChI: InChI=1S/C16H24N2O6S2.C4H12N2S2.CH3I/c1-23-15(21)11-7-13(19)17(9-11)3-5-25-26-6-4-18-10-12(8-14(18)20)16(22)24-2;5-1-3-7-8-4-2-6;1-2/h11-12H,3-10H2,1-2H3;1-6H2;1H3/i;;1D
• InChIKey: LWFKVNXNIHSOBP-PRQZKWGPSA-N
• XLogP: 1.75
• TPSA: 145.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.74
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyldisulfanyl)ethanamine;deuterio(iodo)methane;methyl 1-[2-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of 2-(2-aminoethyldisulfanyl)ethanamine;deuterio(iodo)methane;methyl 1-[2-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylate (CID 159474598) is 2-(2-aminoethyldisulfanyl)ethanamine;deuterio(iodo)methane;methyl 1-[2-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for 2-(2-aminoethyldisulfanyl)ethanamine;deuterio(iodo)methane;methyl 1-[2-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for 2-(2-aminoethyldisulfanyl)ethanamine;deuterio(iodo)methane;methyl 1-[2-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(CCSSCCN2CC(C(=O)OC)CC2=O)C1.NCCSSCCN.[2H]CI.

What is the InChIKey of 2-(2-aminoethyldisulfanyl)ethanamine;deuterio(iodo)methane;methyl 1-[2-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylate?

The InChIKey is LWFKVNXNIHSOBP-PRQZKWGPSA-N. The full InChI is InChI=1S/C16H24N2O6S2.C4H12N2S2.CH3I/c1-23-15(21)11-7-13(19)17(9-11)3-5-25-26-6-4-18-10-12(8-14(18)20)16(22)24-2;5-1-3-7-8-4-2-6;1-2/h11-12H,3-10H2,1-2H3;1-6H2;1H3/i;;1D.

What are the key properties of 2-(2-aminoethyldisulfanyl)ethanamine;deuterio(iodo)methane;methyl 1-[2-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylate?

2-(2-aminoethyldisulfanyl)ethanamine;deuterio(iodo)methane;methyl 1-[2-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 699.74 g/mol, XLogP of 1.75, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminoethyldisulfanyl)ethanamine;deuterio(iodo)methane;methyl 1-[2-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 159474598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).