N,N-diethyl-2-[[(6R)-2-oxo-1-(2-phenylethyl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,4-diazepan-6-yl]oxy]acetamide

C28H36N6O3 — CID 26227508

IUPACN,N-diethyl-2-[[(6R)-2-oxo-1-(2-phenylethyl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,4-diazepan-6-yl]oxy]acetamide
SMILESCCN(CC)C(=O)CO[C@@H]1CN(Cc2cccn2-c2ncccn2)CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C28H36N6O3/c1-3-32(4-2)27(36)22-37-25-19-31(18-24-12-8-16-34(24)28-29-14-9-15-30-28)21-26(35)33(20-25)17-13-23-10-6-5-7-11-23/h5-12,14-16,25H,3-4,13,17-22H2,1-2H3/t25-/m1/s1
InChIKeyODFOXFDDXADFHD-RUZDIDTESA-N
MW504.64 g/mol
LogP2.41
Rot. Bonds11

About N,N-diethyl-2-[[(6R)-2-oxo-1-(2-phenylethyl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,4-diazepan-6-yl]oxy]acetamide

N,N-diethyl-2-[[(6R)-2-oxo-1-(2-phenylethyl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,4-diazepan-6-yl]oxy]acetamide (PubChem CID 26227508) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is N,N-diethyl-2-[[(6R)-2-oxo-1-(2-phenylethyl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,4-diazepan-6-yl]oxy]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[(6R)-2-oxo-1-(2-phenylethyl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,4-diazepan-6-yl]oxy]acetamide
PubChem CID26227508
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC NameN,N-diethyl-2-[[(6R)-2-oxo-1-(2-phenylethyl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,4-diazepan-6-yl]oxy]acetamide
SMILESCCN(CC)C(=O)CO[C@@H]1CN(Cc2cccn2-c2ncccn2)CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C28H36N6O3/c1-3-32(4-2)27(36)22-37-25-19-31(18-24-12-8-16-34(24)28-29-14-9-15-30-28)21-26(35)33(20-25)17-13-23-10-6-5-7-11-23/h5-12,14-16,25H,3-4,13,17-22H2,1-2H3/t25-/m1/s1
InChIKeyODFOXFDDXADFHD-RUZDIDTESA-N
XLogP2.41
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 45164656
N,N-diethyl-2-[[(6R)-4-(2-methylsulfanylacetyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 26222998
N,N-diethyl-2-[[(6R)-2-oxo-1-(2-phenylethyl)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 26138969
N,N-diethyl-2-[[4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 45161774
2-[[(6S)-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 26143561
2-[[(6S)-4-(1-benzylpyrazole-4-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 26146990
N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(thiophene-3-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 45161015
2-[[(6R)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 26147318
N,N-diethyl-2-[[(6S)-4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 26144798
2-[[(6S)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 26147317
N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 45161518
N,N-diethyl-2-[[(6R)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
CID 26228343

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[(6R)-2-oxo-1-(2-phenylethyl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,4-diazepan-6-yl]oxy]acetamide?
The IUPAC name of N,N-diethyl-2-[[(6R)-2-oxo-1-(2-phenylethyl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,4-diazepan-6-yl]oxy]acetamide (CID 26227508) is N,N-diethyl-2-[[(6R)-2-oxo-1-(2-phenylethyl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,4-diazepan-6-yl]oxy]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[(6R)-2-oxo-1-(2-phenylethyl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,4-diazepan-6-yl]oxy]acetamide?
The canonical SMILES for N,N-diethyl-2-[[(6R)-2-oxo-1-(2-phenylethyl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,4-diazepan-6-yl]oxy]acetamide is CCN(CC)C(=O)CO[C@@H]1CN(Cc2cccn2-c2ncccn2)CC(=O)N(CCc2ccccc2)C1.
What is the InChIKey of N,N-diethyl-2-[[(6R)-2-oxo-1-(2-phenylethyl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,4-diazepan-6-yl]oxy]acetamide?
The InChIKey is ODFOXFDDXADFHD-RUZDIDTESA-N. The full InChI is InChI=1S/C28H36N6O3/c1-3-32(4-2)27(36)22-37-25-19-31(18-24-12-8-16-34(24)28-29-14-9-15-30-28)21-26(35)33(20-25)17-13-23-10-6-5-7-11-23/h5-12,14-16,25H,3-4,13,17-22H2,1-2H3/t25-/m1/s1.
What are the key properties of N,N-diethyl-2-[[(6R)-2-oxo-1-(2-phenylethyl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,4-diazepan-6-yl]oxy]acetamide?
N,N-diethyl-2-[[(6R)-2-oxo-1-(2-phenylethyl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,4-diazepan-6-yl]oxy]acetamide has a molecular weight of 504.64 g/mol, XLogP of 2.41, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[(6R)-2-oxo-1-(2-phenylethyl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,4-diazepan-6-yl]oxy]acetamide is sourced from PubChem (CID 26227508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).