2-[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N-cyclopentyl-2-oxoacetamide

C21H29N3O3 — CID 95401387

IUPAC2-[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N-cyclopentyl-2-oxoacetamide
SMILESCC[C@H]1CN(C(=O)C(=O)NC2CCCC2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H29N3O3/c1-2-18-15-23(21(27)20(26)22-17-10-6-7-11-17)13-12-19(25)24(18)14-16-8-4-3-5-9-16/h3-5,8-9,17-18H,2,6-7,10-15H2,1H3,(H,22,26)/t18-/m0/s1
InChIKeyHTBMAMMFBJMTGZ-SFHVURJKSA-N
MW371.48 g/mol
LogP2.08
Rot. Bonds4

About 2-[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N-cyclopentyl-2-oxoacetamide

2-[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N-cyclopentyl-2-oxoacetamide (PubChem CID 95401387) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N-cyclopentyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N-cyclopentyl-2-oxoacetamide
PubChem CID95401387
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N-cyclopentyl-2-oxoacetamide
SMILESCC[C@H]1CN(C(=O)C(=O)NC2CCCC2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H29N3O3/c1-2-18-15-23(21(27)20(26)22-17-10-6-7-11-17)13-12-19(25)24(18)14-16-8-4-3-5-9-16/h3-5,8-9,17-18H,2,6-7,10-15H2,1H3,(H,22,26)/t18-/m0/s1
InChIKeyHTBMAMMFBJMTGZ-SFHVURJKSA-N
XLogP2.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N-cyclopentyl-2-oxoacetamide with MolForge

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Related Compounds

(3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95402573
(3R)-4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 95557958
4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 56878549
4-benzyl-3-ethyl-1-[2-(methylamino)acetyl]-1,4-diazepan-5-one
CID 56874749
(3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one
CID 95554793
4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one
CID 56871600
4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335
(3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95551067
4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one
CID 56866890
(3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95550865
(3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one
CID 95559006
4-benzyl-3-ethyl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one
CID 56865006

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N-cyclopentyl-2-oxoacetamide?
The IUPAC name of 2-[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N-cyclopentyl-2-oxoacetamide (CID 95401387) is 2-[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N-cyclopentyl-2-oxoacetamide.
What is the SMILES notation for 2-[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N-cyclopentyl-2-oxoacetamide?
The canonical SMILES for 2-[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N-cyclopentyl-2-oxoacetamide is CC[C@H]1CN(C(=O)C(=O)NC2CCCC2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 2-[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N-cyclopentyl-2-oxoacetamide?
The InChIKey is HTBMAMMFBJMTGZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-2-18-15-23(21(27)20(26)22-17-10-6-7-11-17)13-12-19(25)24(18)14-16-8-4-3-5-9-16/h3-5,8-9,17-18H,2,6-7,10-15H2,1H3,(H,22,26)/t18-/m0/s1.
What are the key properties of 2-[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N-cyclopentyl-2-oxoacetamide?
2-[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N-cyclopentyl-2-oxoacetamide has a molecular weight of 371.48 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N-cyclopentyl-2-oxoacetamide is sourced from PubChem (CID 95401387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).