4-[7-[7-(tert-butylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

C25H39N3O3S — CID 166921192

IUPAC4-[7-[7-(tert-butylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
SMILESCC(CCC(=O)NC=O)N1Cc2c(SCCCCCCCNC(C)(C)C)cccc2C1=O
InChIInChI=1S/C25H39N3O3S/c1-19(13-14-23(30)26-18-29)28-17-21-20(24(28)31)11-10-12-22(21)32-16-9-7-5-6-8-15-27-25(2,3)4/h10-12,18-19,27H,5-9,13-17H2,1-4H3,(H,26,29,30)
InChIKeyHETAUDPEJZWUMY-UHFFFAOYSA-N
MW461.67 g/mol
LogP4.51
Rot. Bonds14

About 4-[7-[7-(tert-butylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

4-[7-[7-(tert-butylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (PubChem CID 166921192) has the molecular formula C25H39N3O3S and a molecular weight of 461.67 g/mol. Its IUPAC name is 4-[7-[7-(tert-butylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.

Molecular Properties

Compound Name4-[7-[7-(tert-butylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
PubChem CID166921192
Molecular FormulaC25H39N3O3S
Molecular Weight461.67 g/mol
Exact Mass461.27
IUPAC Name4-[7-[7-(tert-butylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
SMILESCC(CCC(=O)NC=O)N1Cc2c(SCCCCCCCNC(C)(C)C)cccc2C1=O
InChIInChI=1S/C25H39N3O3S/c1-19(13-14-23(30)26-18-29)28-17-21-20(24(28)31)11-10-12-22(21)32-16-9-7-5-6-8-15-27-25(2,3)4/h10-12,18-19,27H,5-9,13-17H2,1-4H3,(H,26,29,30)
InChIKeyHETAUDPEJZWUMY-UHFFFAOYSA-N
XLogP4.51
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.67
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[7-(6-bromohexylsulfanyl)-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
CID 166921268
4-[7-[[2-[(cyclopentylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
CID 166921401
4-(7-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide;2,2,4-trimethylpentanoic acid
CID 170590672
4-[7-[8-[di(propan-2-yl)amino]octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166921154
4-[7-[12-[di(propan-2-yl)amino]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166921057
N-formyl-4-(4-methyl-3-oxo-1H-isoindol-2-yl)pentanamide
CID 154684406
4-(6-butan-2-yl-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide
CID 177161201
4-[5-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-5-yl]amino]pentylamino]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide
CID 162439156
3-[2-[2-[2-[[(Z)-2-amino-2-(4-aminophenyl)ethenyl]amino]ethoxy]ethoxy]ethoxy]propanamide;N-formyl-4-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 156883005
3-[7-[8-(2,2-dimethylhexan-3-ylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166921362
N-formyl-4-(4-hydroxy-1,3-dioxoisoindol-2-yl)pentanamide
CID 170244907
N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]acetamide
CID 154689456

Frequently Asked Questions

What is the IUPAC name of 4-[7-[7-(tert-butylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The IUPAC name of 4-[7-[7-(tert-butylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (CID 166921192) is 4-[7-[7-(tert-butylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.
What is the SMILES notation for 4-[7-[7-(tert-butylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The canonical SMILES for 4-[7-[7-(tert-butylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is CC(CCC(=O)NC=O)N1Cc2c(SCCCCCCCNC(C)(C)C)cccc2C1=O.
What is the InChIKey of 4-[7-[7-(tert-butylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The InChIKey is HETAUDPEJZWUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O3S/c1-19(13-14-23(30)26-18-29)28-17-21-20(24(28)31)11-10-12-22(21)32-16-9-7-5-6-8-15-27-25(2,3)4/h10-12,18-19,27H,5-9,13-17H2,1-4H3,(H,26,29,30).
What are the key properties of 4-[7-[7-(tert-butylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
4-[7-[7-(tert-butylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide has a molecular weight of 461.67 g/mol, XLogP of 4.51, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[7-(tert-butylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is sourced from PubChem (CID 166921192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).