6-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide

C22H27N3O3S — CID 69386598

IUPAC6-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide
SMILESNC(=O)CSCC(=O)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H27N3O3S/c23-20(26)15-29-16-22(28)24-13-6-2-5-12-21(27)25-19-11-7-10-18(14-19)17-8-3-1-4-9-17/h1,3-4,7-11,14H,2,5-6,12-13,15-16H2,(H2,23,26)(H,24,28)(H,25,27)
InChIKeyMMBJXBQPVXUKPQ-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.19
Rot. Bonds12

About 6-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide

6-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide (PubChem CID 69386598) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 6-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide.

Molecular Properties

Compound Name6-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide
PubChem CID69386598
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name6-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide
SMILESNC(=O)CSCC(=O)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H27N3O3S/c23-20(26)15-29-16-22(28)24-13-6-2-5-12-21(27)25-19-11-7-10-18(14-19)17-8-3-1-4-9-17/h1,3-4,7-11,14H,2,5-6,12-13,15-16H2,(H2,23,26)(H,24,28)(H,25,27)
InChIKeyMMBJXBQPVXUKPQ-UHFFFAOYSA-N
XLogP3.19
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 69384583
2-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfinylacetic acid
CID 11952973
CID 58756744
CID 58756744
methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;6-[[2-[(4-methylsulfanylphenyl)methylsulfanyl]acetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 162187442
N-(3-phenylphenyl)-5-(sulfamoylamino)pentanamide
CID 44591286
6-[[2-[[4-(hydroxymethyl)phenyl]methoxy]acetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 11952976
6-[[2-(furan-3-ylmethoxy)acetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 11953017
S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate
CID 11370695
6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide
CID 58756911
4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide
CID 114231287
5-(carbamoylamino)-N-(3-iodophenyl)pentanamide
CID 47114708
5-(carbamoylamino)-N-(3-methylphenyl)pentanamide
CID 9039147

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide?
The IUPAC name of 6-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide (CID 69386598) is 6-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide.
What is the SMILES notation for 6-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide?
The canonical SMILES for 6-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide is NC(=O)CSCC(=O)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1.
What is the InChIKey of 6-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide?
The InChIKey is MMBJXBQPVXUKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c23-20(26)15-29-16-22(28)24-13-6-2-5-12-21(27)25-19-11-7-10-18(14-19)17-8-3-1-4-9-17/h1,3-4,7-11,14H,2,5-6,12-13,15-16H2,(H2,23,26)(H,24,28)(H,25,27).
What are the key properties of 6-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide?
6-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide has a molecular weight of 413.54 g/mol, XLogP of 3.19, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide is sourced from PubChem (CID 69386598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).