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

C14H16IN3O2S — CID 156831146

IUPAC[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite
SMILESNC(=O)C(Cc1ccccc1)NC(=O)C1=CCN(SI)C1
InChIInChI=1S/C14H16IN3O2S/c15-21-18-7-6-11(9-18)14(20)17-12(13(16)19)8-10-4-2-1-3-5-10/h1-6,12H,7-9H2,(H2,16,19)(H,17,20)
InChIKeyVXRWMGYWYJEWQM-UHFFFAOYSA-N
MW417.27 g/mol
LogP1.44
Rot. Bonds6

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

[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite (PubChem CID 156831146) has the molecular formula C14H16IN3O2S and a molecular weight of 417.27 g/mol. Its IUPAC name is [3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite
PubChem CID156831146
Molecular FormulaC14H16IN3O2S
Molecular Weight417.27 g/mol
Exact Mass417.00
IUPAC Name[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite
SMILESNC(=O)C(Cc1ccccc1)NC(=O)C1=CCN(SI)C1
InChIInChI=1S/C14H16IN3O2S/c15-21-18-7-6-11(9-18)14(20)17-12(13(16)19)8-10-4-2-1-3-5-10/h1-6,12H,7-9H2,(H2,16,19)(H,17,20)
InChIKeyVXRWMGYWYJEWQM-UHFFFAOYSA-N
XLogP1.44
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite;benzene;ethane
CID 156831145
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid
CID 146128298
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
4-[4-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]phenoxy]benzamide
CID 56548245
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-4-(difluoromethylsulfanyl)benzamide
CID 48731808
2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 3801911
N-[(2S)-1-amino-3-phenyl-1-sulfanylidenepropan-2-yl]benzamide
CID 125464830
2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanamide
CID 119306654
N-[(2R)-1-amino-3-phenyl-1-sulfanylidenepropan-2-yl]benzamide
CID 125464831
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(trifluoromethyl)benzamide
CID 52766251
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651

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?
The IUPAC name of [3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite (CID 156831146) is [3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite.
What is the SMILES notation for [3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite?
The canonical SMILES for [3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite is NC(=O)C(Cc1ccccc1)NC(=O)C1=CCN(SI)C1.
What is the InChIKey of [3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite?
The InChIKey is VXRWMGYWYJEWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3O2S/c15-21-18-7-6-11(9-18)14(20)17-12(13(16)19)8-10-4-2-1-3-5-10/h1-6,12H,7-9H2,(H2,16,19)(H,17,20).
What are the key properties of [3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite?
[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite has a molecular weight of 417.27 g/mol, XLogP of 1.44, 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 is sourced from PubChem (CID 156831146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).