2-[[2-oxo-1-(3-oxo-3-phenylmethoxypropyl)azepan-3-yl]amino]-4-phenylbutanoic acid

C26H32N2O5 — CID 54440962

IUPAC2-[[2-oxo-1-(3-oxo-3-phenylmethoxypropyl)azepan-3-yl]amino]-4-phenylbutanoic acid
SMILESO=C(CCN1CCCCC(NC(CCc2ccccc2)C(=O)O)C1=O)OCc1ccccc1
InChIInChI=1S/C26H32N2O5/c29-24(33-19-21-11-5-2-6-12-21)16-18-28-17-8-7-13-22(25(28)30)27-23(26(31)32)15-14-20-9-3-1-4-10-20/h1-6,9-12,22-23,27H,7-8,13-19H2,(H,31,32)
InChIKeyWOBBPFOTEAAGOB-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.18
Rot. Bonds11

About 2-[[2-oxo-1-(3-oxo-3-phenylmethoxypropyl)azepan-3-yl]amino]-4-phenylbutanoic acid

2-[[2-oxo-1-(3-oxo-3-phenylmethoxypropyl)azepan-3-yl]amino]-4-phenylbutanoic acid (PubChem CID 54440962) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[[2-oxo-1-(3-oxo-3-phenylmethoxypropyl)azepan-3-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[2-oxo-1-(3-oxo-3-phenylmethoxypropyl)azepan-3-yl]amino]-4-phenylbutanoic acid
PubChem CID54440962
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name2-[[2-oxo-1-(3-oxo-3-phenylmethoxypropyl)azepan-3-yl]amino]-4-phenylbutanoic acid
SMILESO=C(CCN1CCCCC(NC(CCc2ccccc2)C(=O)O)C1=O)OCc1ccccc1
InChIInChI=1S/C26H32N2O5/c29-24(33-19-21-11-5-2-6-12-21)16-18-28-17-8-7-13-22(25(28)30)27-23(26(31)32)15-14-20-9-3-1-4-10-20/h1-6,9-12,22-23,27H,7-8,13-19H2,(H,31,32)
InChIKeyWOBBPFOTEAAGOB-UHFFFAOYSA-N
XLogP3.18
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-oxo-1-(3-oxo-3-phenylmethoxypropyl)azepan-3-yl]amino]-4-phenylbutanoic acid with MolForge

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Related Compounds

2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid
CID 70547240
2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid
CID 23322524
ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate
CID 23322753
(2S)-2-[[1-(2-oxo-2-phenylmethoxyethyl)azocan-3-yl]amino]-4-phenylbutanoic acid
CID 70477893
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 23322742
7-[(1-carboxy-3-phenylpropyl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrate
CID 146160118
3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid
CID 57132142
(3R,9aR)-6-[[(1S)-1-carboxy-3-phenylpropyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid
CID 101076145
methyl (2S)-2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoazepan-1-yl]-4-methylpentanoate
CID 10647053
(2S)-2-[[1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoic acid
CID 67865885
(3R,6S,9aS)-6-[(1-carboxy-3-phenylpropyl)amino]-1,1,5-trioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid
CID 70453811
2-(cyclopropylamino)-4-phenylbutanoic acid
CID 62880586

Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-1-(3-oxo-3-phenylmethoxypropyl)azepan-3-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of 2-[[2-oxo-1-(3-oxo-3-phenylmethoxypropyl)azepan-3-yl]amino]-4-phenylbutanoic acid (CID 54440962) is 2-[[2-oxo-1-(3-oxo-3-phenylmethoxypropyl)azepan-3-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[[2-oxo-1-(3-oxo-3-phenylmethoxypropyl)azepan-3-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 2-[[2-oxo-1-(3-oxo-3-phenylmethoxypropyl)azepan-3-yl]amino]-4-phenylbutanoic acid is O=C(CCN1CCCCC(NC(CCc2ccccc2)C(=O)O)C1=O)OCc1ccccc1.
What is the InChIKey of 2-[[2-oxo-1-(3-oxo-3-phenylmethoxypropyl)azepan-3-yl]amino]-4-phenylbutanoic acid?
The InChIKey is WOBBPFOTEAAGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c29-24(33-19-21-11-5-2-6-12-21)16-18-28-17-8-7-13-22(25(28)30)27-23(26(31)32)15-14-20-9-3-1-4-10-20/h1-6,9-12,22-23,27H,7-8,13-19H2,(H,31,32).
What are the key properties of 2-[[2-oxo-1-(3-oxo-3-phenylmethoxypropyl)azepan-3-yl]amino]-4-phenylbutanoic acid?
2-[[2-oxo-1-(3-oxo-3-phenylmethoxypropyl)azepan-3-yl]amino]-4-phenylbutanoic acid has a molecular weight of 452.55 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-1-(3-oxo-3-phenylmethoxypropyl)azepan-3-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 54440962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).