[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite;benzene;ethane

C22H28IN3O2S — CID 156831145

About [3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite;benzene;ethane

[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite;benzene;ethane (PubChem CID 156831145) has the molecular formula C22H28IN3O2S and a molecular weight of 525.46 g/mol. Its IUPAC name is [3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite;benzene;ethane.

Molecular Properties

• Compound Name: [3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite;benzene;ethane
• PubChem CID: 156831145
• Molecular Formula: C22H28IN3O2S
• Molecular Weight: 525.46 g/mol
• Exact Mass: 525.09
• IUPAC Name: [3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite;benzene;ethane
• SMILES: CC.NC(=O)C(Cc1ccccc1)NC(=O)C1=CCN(SI)C1.c1ccccc1
• InChI: InChI=1S/C14H16IN3O2S.C6H6.C2H6/c15-21-18-7-6-11(9-18)14(20)17-12(13(16)19)8-10-4-2-1-3-5-10;1-2-4-6-5-3-1;1-2/h1-6,12H,7-9H2,(H2,16,19)(H,17,20);1-6H;1-2H3
• InChIKey: GKKSORNUABSVDW-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.46
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite;benzene;ethane?

The IUPAC name of [3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite;benzene;ethane (CID 156831145) is [3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite;benzene;ethane.

What is the SMILES notation for [3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite;benzene;ethane?

The canonical SMILES for [3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite;benzene;ethane is CC.NC(=O)C(Cc1ccccc1)NC(=O)C1=CCN(SI)C1.c1ccccc1.

What is the InChIKey of [3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite;benzene;ethane?

The InChIKey is GKKSORNUABSVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3O2S.C6H6.C2H6/c15-21-18-7-6-11(9-18)14(20)17-12(13(16)19)8-10-4-2-1-3-5-10;1-2-4-6-5-3-1;1-2/h1-6,12H,7-9H2,(H2,16,19)(H,17,20);1-6H;1-2H3.

What are the key properties of [3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite;benzene;ethane?

[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite;benzene;ethane has a molecular weight of 525.46 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite;benzene;ethane is sourced from PubChem (CID 156831145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).