2-acetamido-N-[(3S)-1-benzyl-2-oxoazepan-3-yl]propanamide

C18H25N3O3 — CID 59872516

IUPAC2-acetamido-N-[(3S)-1-benzyl-2-oxoazepan-3-yl]propanamide
SMILESCC(=O)NC(C)C(=O)N[C@H]1CCCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C18H25N3O3/c1-13(19-14(2)22)17(23)20-16-10-6-7-11-21(18(16)24)12-15-8-4-3-5-9-15/h3-5,8-9,13,16H,6-7,10-12H2,1-2H3,(H,19,22)(H,20,23)/t13?,16-/m0/s1
InChIKeyFYRYALGXJWZANG-VYIIXAMBSA-N
MW331.42 g/mol
LogP1.21
Rot. Bonds5

About 2-acetamido-N-[(3S)-1-benzyl-2-oxoazepan-3-yl]propanamide

2-acetamido-N-[(3S)-1-benzyl-2-oxoazepan-3-yl]propanamide (PubChem CID 59872516) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-acetamido-N-[(3S)-1-benzyl-2-oxoazepan-3-yl]propanamide.

Molecular Properties

Compound Name2-acetamido-N-[(3S)-1-benzyl-2-oxoazepan-3-yl]propanamide
PubChem CID59872516
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-acetamido-N-[(3S)-1-benzyl-2-oxoazepan-3-yl]propanamide
SMILESCC(=O)NC(C)C(=O)N[C@H]1CCCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C18H25N3O3/c1-13(19-14(2)22)17(23)20-16-10-6-7-11-21(18(16)24)12-15-8-4-3-5-9-15/h3-5,8-9,13,16H,6-7,10-12H2,1-2H3,(H,19,22)(H,20,23)/t13?,16-/m0/s1
InChIKeyFYRYALGXJWZANG-VYIIXAMBSA-N
XLogP1.21
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
CID 10225419
(2S)-2-amino-N-(1-benzyl-2-oxopyrrolidin-3-yl)propanamide
CID 119308609
(3S)-1-benzyl-3-(methylamino)azepan-2-one
CID 58168871
(3S)-1-acetyl-N-[(3R)-1-benzyl-2-oxopyrrolidin-3-yl]piperidine-3-carboxamide
CID 97315039
[4-[(2R)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-formylphenyl] dihydrogen phosphate
CID 10258130
N-(1-benzyl-2-oxopiperidin-3-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 136518534
3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid
CID 57132142
(2R,4S,5S)-4,5-dihydroxy-2-methoxy-3-oxo-N-[2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]-6-(phenylmethoxyamino)hexanamide
CID 90743062
4-[(1-benzyl-2-oxopyrrolidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674455
5-benzyl-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049845
N-(1-ethyl-2-oxoazepan-3-yl)-2-phenylmethoxyacetamide
CID 53488379
N-cyclopentyl-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
CID 23400123

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(3S)-1-benzyl-2-oxoazepan-3-yl]propanamide?
The IUPAC name of 2-acetamido-N-[(3S)-1-benzyl-2-oxoazepan-3-yl]propanamide (CID 59872516) is 2-acetamido-N-[(3S)-1-benzyl-2-oxoazepan-3-yl]propanamide.
What is the SMILES notation for 2-acetamido-N-[(3S)-1-benzyl-2-oxoazepan-3-yl]propanamide?
The canonical SMILES for 2-acetamido-N-[(3S)-1-benzyl-2-oxoazepan-3-yl]propanamide is CC(=O)NC(C)C(=O)N[C@H]1CCCCN(Cc2ccccc2)C1=O.
What is the InChIKey of 2-acetamido-N-[(3S)-1-benzyl-2-oxoazepan-3-yl]propanamide?
The InChIKey is FYRYALGXJWZANG-VYIIXAMBSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-13(19-14(2)22)17(23)20-16-10-6-7-11-21(18(16)24)12-15-8-4-3-5-9-15/h3-5,8-9,13,16H,6-7,10-12H2,1-2H3,(H,19,22)(H,20,23)/t13?,16-/m0/s1.
What are the key properties of 2-acetamido-N-[(3S)-1-benzyl-2-oxoazepan-3-yl]propanamide?
2-acetamido-N-[(3S)-1-benzyl-2-oxoazepan-3-yl]propanamide has a molecular weight of 331.42 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(3S)-1-benzyl-2-oxoazepan-3-yl]propanamide is sourced from PubChem (CID 59872516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).