2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxo-N-(2-oxopropyl)hexanamide

C22H31N3O6 — CID 157056293

IUPAC2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxo-N-(2-oxopropyl)hexanamide
SMILESCC(=O)CNC(=O)C(CC(=O)CCOCCNC(=O)CN)Cc1ccc(C(C)=O)cc1
InChIInChI=1S/C22H31N3O6/c1-15(26)14-25-22(30)19(11-17-3-5-18(6-4-17)16(2)27)12-20(28)7-9-31-10-8-24-21(29)13-23/h3-6,19H,7-14,23H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyCGVAHOGGQCSAPN-UHFFFAOYSA-N
MW433.51 g/mol
LogP0.19
Rot. Bonds15

About 2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxo-N-(2-oxopropyl)hexanamide

2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxo-N-(2-oxopropyl)hexanamide (PubChem CID 157056293) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxo-N-(2-oxopropyl)hexanamide.

Molecular Properties

Compound Name2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxo-N-(2-oxopropyl)hexanamide
PubChem CID157056293
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxo-N-(2-oxopropyl)hexanamide
SMILESCC(=O)CNC(=O)C(CC(=O)CCOCCNC(=O)CN)Cc1ccc(C(C)=O)cc1
InChIInChI=1S/C22H31N3O6/c1-15(26)14-25-22(30)19(11-17-3-5-18(6-4-17)16(2)27)12-20(28)7-9-31-10-8-24-21(29)13-23/h3-6,19H,7-14,23H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyCGVAHOGGQCSAPN-UHFFFAOYSA-N
XLogP0.19
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-acetylphenyl)-3,6-dioxoheptan-2-yl]-2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxohexanamide
CID 157056295
4-(2-methylpropyl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]benzamide
CID 172602747
(2R)-2-[[(2S)-3-(4-acetylphenyl)-2-[[2-[2-[(2-aminoacetyl)amino]ethoxy]acetyl]amino]propanoyl]amino]-5-(methylamino)pentanamide
CID 122461254
3-[(4-acetylphenyl)methyl]-4-aminobutan-2-one
CID 70492292
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetamide
CID 172653535
N-[2-[2-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide
CID 177194400
2-[2-[2-benzyl-9-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]-4,9-dioxononanoyl]oxyethoxy]ethyl 2-benzyl-4,9-dioxodecanoate
CID 160977294
(2S)-2-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-phenylpropanamide;hydrochloride
CID 119274169
(2S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide
CID 159345911
5-[[5-[[6-[2-[2-[2-[2-[2-[2-[[2-(4-aminobutyl)-6-(4-hydroxy-3-methylphenyl)-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-2-benzyl-4-oxopentanoyl]amino]-4-oxopentanoic acid;5-[[2-benzyl-5-[[6-[2-[2-[2-[2-[2-[2-[[5,9-bis[3-(3,4-dihydroxyphenyl)propanoylamino]-2-[4-[[2-[3-(3,4-dihydroxyphenyl)propanoylamino]-6-[3-(4-hydroxy-3-methylphenyl)propanoylamino]hexanoyl]amino]butyl]-4-oxononanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoic acid;5-[[2-benzyl-5-[[6-[2-[2-[2-[2-[2-[2-[[6-(3,4-dihydroxyphenyl)-2-[4-[3-(3-hydroxy-4-methylphenyl)propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoic acid
CID 157344598
N-[2-[2-[2-[(2-aminoacetyl)amino]ethoxy]ethoxy]ethyl]-4-sulfamoylbenzamide
CID 2150
2-benzyl-5-(4-bromo-2-fluorophenyl)-4-oxo-N-(2-oxopropyl)pentanamide
CID 161208780

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxo-N-(2-oxopropyl)hexanamide?
The IUPAC name of 2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxo-N-(2-oxopropyl)hexanamide (CID 157056293) is 2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxo-N-(2-oxopropyl)hexanamide.
What is the SMILES notation for 2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxo-N-(2-oxopropyl)hexanamide?
The canonical SMILES for 2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxo-N-(2-oxopropyl)hexanamide is CC(=O)CNC(=O)C(CC(=O)CCOCCNC(=O)CN)Cc1ccc(C(C)=O)cc1.
What is the InChIKey of 2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxo-N-(2-oxopropyl)hexanamide?
The InChIKey is CGVAHOGGQCSAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-15(26)14-25-22(30)19(11-17-3-5-18(6-4-17)16(2)27)12-20(28)7-9-31-10-8-24-21(29)13-23/h3-6,19H,7-14,23H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxo-N-(2-oxopropyl)hexanamide?
2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxo-N-(2-oxopropyl)hexanamide has a molecular weight of 433.51 g/mol, XLogP of 0.19, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxo-N-(2-oxopropyl)hexanamide is sourced from PubChem (CID 157056293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).