4-[(6R)-6-[[4-(3-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]-4-oxobutanamide

C26H33N3O3 — CID 125015576

IUPAC4-[(6R)-6-[[4-(3-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]-4-oxobutanamide
SMILESCCCN1CCN(C(=O)CCC(N)=O)C[C@@H](Cc2ccc(-c3cccc(C)c3)cc2)C1=O
InChIInChI=1S/C26H33N3O3/c1-3-13-28-14-15-29(25(31)12-11-24(27)30)18-23(26(28)32)17-20-7-9-21(10-8-20)22-6-4-5-19(2)16-22/h4-10,16,23H,3,11-15,17-18H2,1-2H3,(H2,27,30)/t23-/m1/s1
InChIKeyWUQIONLGTXWELM-HSZRJFAPSA-N
MW435.57 g/mol
LogP3.17
Rot. Bonds8

About 4-[(6R)-6-[[4-(3-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]-4-oxobutanamide

4-[(6R)-6-[[4-(3-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]-4-oxobutanamide (PubChem CID 125015576) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[(6R)-6-[[4-(3-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[(6R)-6-[[4-(3-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]-4-oxobutanamide
PubChem CID125015576
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name4-[(6R)-6-[[4-(3-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]-4-oxobutanamide
SMILESCCCN1CCN(C(=O)CCC(N)=O)C[C@@H](Cc2ccc(-c3cccc(C)c3)cc2)C1=O
InChIInChI=1S/C26H33N3O3/c1-3-13-28-14-15-29(25(31)12-11-24(27)30)18-23(26(28)32)17-20-7-9-21(10-8-20)22-6-4-5-19(2)16-22/h4-10,16,23H,3,11-15,17-18H2,1-2H3,(H2,27,30)/t23-/m1/s1
InChIKeyWUQIONLGTXWELM-HSZRJFAPSA-N
XLogP3.17
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(6R)-6-[[4-(3-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]-4-oxobutanamide with MolForge

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Related Compounds

1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110123368
6-[[3-(3-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 132779400
(6S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92586971
(6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92591280
(6S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92586972
(6R)-1-(5-methyl-1H-pyrazole-4-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92586977
4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230537
1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229855
1-(1-methylimidazole-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229858
1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229850
(6R)-6-[(3-phenylphenyl)methyl]-1-propanoyl-4-prop-2-enyl-1,4-diazepan-5-one
CID 92585340
1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110230416

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-6-[[4-(3-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]-4-oxobutanamide?
The IUPAC name of 4-[(6R)-6-[[4-(3-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]-4-oxobutanamide (CID 125015576) is 4-[(6R)-6-[[4-(3-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[(6R)-6-[[4-(3-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]-4-oxobutanamide?
The canonical SMILES for 4-[(6R)-6-[[4-(3-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]-4-oxobutanamide is CCCN1CCN(C(=O)CCC(N)=O)C[C@@H](Cc2ccc(-c3cccc(C)c3)cc2)C1=O.
What is the InChIKey of 4-[(6R)-6-[[4-(3-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]-4-oxobutanamide?
The InChIKey is WUQIONLGTXWELM-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-3-13-28-14-15-29(25(31)12-11-24(27)30)18-23(26(28)32)17-20-7-9-21(10-8-20)22-6-4-5-19(2)16-22/h4-10,16,23H,3,11-15,17-18H2,1-2H3,(H2,27,30)/t23-/m1/s1.
What are the key properties of 4-[(6R)-6-[[4-(3-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]-4-oxobutanamide?
4-[(6R)-6-[[4-(3-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]-4-oxobutanamide has a molecular weight of 435.57 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-6-[[4-(3-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]-4-oxobutanamide is sourced from PubChem (CID 125015576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).