3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide

C26H36N2O2S — CID 4172358

IUPAC3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
SMILESCC(CCc1ccccc1)NC(=O)CCSCCC(=O)NC(C)CCc1ccccc1
InChIInChI=1S/C26H36N2O2S/c1-21(13-15-23-9-5-3-6-10-23)27-25(29)17-19-31-20-18-26(30)28-22(2)14-16-24-11-7-4-8-12-24/h3-12,21-22H,13-20H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyWGIPTKISAGOHBN-UHFFFAOYSA-N
MW440.65 g/mol
LogP4.77
Rot. Bonds14

About 3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide

3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide (PubChem CID 4172358) has the molecular formula C26H36N2O2S and a molecular weight of 440.65 g/mol. Its IUPAC name is 3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide.

Molecular Properties

Compound Name3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
PubChem CID4172358
Molecular FormulaC26H36N2O2S
Molecular Weight440.65 g/mol
Exact Mass440.25
IUPAC Name3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
SMILESCC(CCc1ccccc1)NC(=O)CCSCCC(=O)NC(C)CCc1ccccc1
InChIInChI=1S/C26H36N2O2S/c1-21(13-15-23-9-5-3-6-10-23)27-25(29)17-19-31-20-18-26(30)28-22(2)14-16-24-11-7-4-8-12-24/h3-12,21-22H,13-20H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyWGIPTKISAGOHBN-UHFFFAOYSA-N
XLogP4.77
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.65
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate
CID 2223864
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
2-benzylsulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 40617650
3-benzylsulfanyl-N-butan-2-ylpropanamide
CID 19916451
N-(4-phenylbutan-2-yl)-2-sulfanylacetamide
CID 60650069
3-(4-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 95901327
3-(4-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 94870735
4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid
CID 119179231
N-[(2S)-4-phenylbutan-2-yl]decanamide
CID 98131356
3-ethoxy-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7372940

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide?
The IUPAC name of 3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide (CID 4172358) is 3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide.
What is the SMILES notation for 3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide?
The canonical SMILES for 3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide is CC(CCc1ccccc1)NC(=O)CCSCCC(=O)NC(C)CCc1ccccc1.
What is the InChIKey of 3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide?
The InChIKey is WGIPTKISAGOHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2S/c1-21(13-15-23-9-5-3-6-10-23)27-25(29)17-19-31-20-18-26(30)28-22(2)14-16-24-11-7-4-8-12-24/h3-12,21-22H,13-20H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of 3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide?
3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide has a molecular weight of 440.65 g/mol, XLogP of 4.77, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide is sourced from PubChem (CID 4172358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).