[[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite

C16H26IN5O6S2 — CID 88927467

About [[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite

[[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite (PubChem CID 88927467) has the molecular formula C16H26IN5O6S2 and a molecular weight of 575.45 g/mol. Its IUPAC name is [[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite.

Molecular Properties

• Compound Name: [[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite
• PubChem CID: 88927467
• Molecular Formula: C16H26IN5O6S2
• Molecular Weight: 575.45 g/mol
• Exact Mass: 575.04
• IUPAC Name: [[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite
• SMILES: COC(C)C(=O)NCCC(=O)NC(C)NC(=O)C(C)N1C(=O)CC(NSSI)C1=O
• InChI: InChI=1S/C16H26IN5O6S2/c1-8(22-13(24)7-11(16(22)27)21-30-29-17)14(25)20-10(3)19-12(23)5-6-18-15(26)9(2)28-4/h8-11,21H,5-7H2,1-4H3,(H,18,26)(H,19,23)(H,20,25)
• InChIKey: BGYPPFCANATGMW-UHFFFAOYSA-N
• XLogP: -0.14
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.45
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite?

The IUPAC name of [[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite (CID 88927467) is [[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite.

What is the SMILES notation for [[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite?

The canonical SMILES for [[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite is COC(C)C(=O)NCCC(=O)NC(C)NC(=O)C(C)N1C(=O)CC(NSSI)C1=O.

What is the InChIKey of [[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite?

The InChIKey is BGYPPFCANATGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26IN5O6S2/c1-8(22-13(24)7-11(16(22)27)21-30-29-17)14(25)20-10(3)19-12(23)5-6-18-15(26)9(2)28-4/h8-11,21H,5-7H2,1-4H3,(H,18,26)(H,19,23)(H,20,25).

What are the key properties of [[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite?

[[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite has a molecular weight of 575.45 g/mol, XLogP of -0.14, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[1-[1-[3-(2-methoxypropanoylamino)propanoylamino]ethylamino]-1-oxopropan-2-yl]-2,5-dioxopyrrolidin-3-yl]amino]sulfanyl thiohypoiodite is sourced from PubChem (CID 88927467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).