N-[[carbamoyl(octadecyl)amino]methyl]-2-(4-hydroxyphenyl)sulfanylacetamide

C28H49N3O3S — CID 67644596

IUPACN-[[carbamoyl(octadecyl)amino]methyl]-2-(4-hydroxyphenyl)sulfanylacetamide
SMILESCCCCCCCCCCCCCCCCCCN(CNC(=O)CSc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C28H49N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(28(29)34)24-30-27(33)23-35-26-20-18-25(32)19-21-26/h18-21,32H,2-17,22-24H2,1H3,(H2,29,34)(H,30,33)
InChIKeyPVRUCUVITSMGOT-UHFFFAOYSA-N
MW507.79 g/mol
LogP7.20
Rot. Bonds22

About N-[[carbamoyl(octadecyl)amino]methyl]-2-(4-hydroxyphenyl)sulfanylacetamide

N-[[carbamoyl(octadecyl)amino]methyl]-2-(4-hydroxyphenyl)sulfanylacetamide (PubChem CID 67644596) has the molecular formula C28H49N3O3S and a molecular weight of 507.79 g/mol. Its IUPAC name is N-[[carbamoyl(octadecyl)amino]methyl]-2-(4-hydroxyphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[[carbamoyl(octadecyl)amino]methyl]-2-(4-hydroxyphenyl)sulfanylacetamide
PubChem CID67644596
Molecular FormulaC28H49N3O3S
Molecular Weight507.79 g/mol
Exact Mass507.35
IUPAC NameN-[[carbamoyl(octadecyl)amino]methyl]-2-(4-hydroxyphenyl)sulfanylacetamide
SMILESCCCCCCCCCCCCCCCCCCN(CNC(=O)CSc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C28H49N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(28(29)34)24-30-27(33)23-35-26-20-18-25(32)19-21-26/h18-21,32H,2-17,22-24H2,1H3,(H2,29,34)(H,30,33)
InChIKeyPVRUCUVITSMGOT-UHFFFAOYSA-N
XLogP7.20
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.79
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[carbamoyl(octadecyl)amino]methyl]-2-(4-hydroxyphenyl)sulfanylacetamide?
The IUPAC name of N-[[carbamoyl(octadecyl)amino]methyl]-2-(4-hydroxyphenyl)sulfanylacetamide (CID 67644596) is N-[[carbamoyl(octadecyl)amino]methyl]-2-(4-hydroxyphenyl)sulfanylacetamide.
What is the SMILES notation for N-[[carbamoyl(octadecyl)amino]methyl]-2-(4-hydroxyphenyl)sulfanylacetamide?
The canonical SMILES for N-[[carbamoyl(octadecyl)amino]methyl]-2-(4-hydroxyphenyl)sulfanylacetamide is CCCCCCCCCCCCCCCCCCN(CNC(=O)CSc1ccc(O)cc1)C(N)=O.
What is the InChIKey of N-[[carbamoyl(octadecyl)amino]methyl]-2-(4-hydroxyphenyl)sulfanylacetamide?
The InChIKey is PVRUCUVITSMGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(28(29)34)24-30-27(33)23-35-26-20-18-25(32)19-21-26/h18-21,32H,2-17,22-24H2,1H3,(H2,29,34)(H,30,33).
What are the key properties of N-[[carbamoyl(octadecyl)amino]methyl]-2-(4-hydroxyphenyl)sulfanylacetamide?
N-[[carbamoyl(octadecyl)amino]methyl]-2-(4-hydroxyphenyl)sulfanylacetamide has a molecular weight of 507.79 g/mol, XLogP of 7.20, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[carbamoyl(octadecyl)amino]methyl]-2-(4-hydroxyphenyl)sulfanylacetamide is sourced from PubChem (CID 67644596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).