N-[2-oxo-2-[4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide

C22H30N4O4 — CID 108544985

IUPACN-[2-oxo-2-[4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide
SMILESCC(C)N1CC(C(=O)N2CCCN(C(=O)CNC(=O)c3ccccc3)CC2)CC1=O
InChIInChI=1S/C22H30N4O4/c1-16(2)26-15-18(13-19(26)27)22(30)25-10-6-9-24(11-12-25)20(28)14-23-21(29)17-7-4-3-5-8-17/h3-5,7-8,16,18H,6,9-15H2,1-2H3,(H,23,29)
InChIKeyVTPUGDPPJKODHO-UHFFFAOYSA-N
MW414.51 g/mol
LogP0.73
Rot. Bonds5

About N-[2-oxo-2-[4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide

N-[2-oxo-2-[4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide (PubChem CID 108544985) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[2-oxo-2-[4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-oxo-2-[4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide
PubChem CID108544985
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC NameN-[2-oxo-2-[4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide
SMILESCC(C)N1CC(C(=O)N2CCCN(C(=O)CNC(=O)c3ccccc3)CC2)CC1=O
InChIInChI=1S/C22H30N4O4/c1-16(2)26-15-18(13-19(26)27)22(30)25-10-6-9-24(11-12-25)20(28)14-23-21(29)17-7-4-3-5-8-17/h3-5,7-8,16,18H,6,9-15H2,1-2H3,(H,23,29)
InChIKeyVTPUGDPPJKODHO-UHFFFAOYSA-N
XLogP0.73
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108546365
4-(4-benzoylpiperazine-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one
CID 110346177
N-[2-oxo-2-[4-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 110816183
N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 110801022
4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 48597700
N-[2-oxo-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 110807089
1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546353
4-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108546385
N-[2-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-oxoethyl]benzamide
CID 110810039
4-(2-benzamidoacetyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 110813314
4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 110346217
4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108545044

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide?
The IUPAC name of N-[2-oxo-2-[4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide (CID 108544985) is N-[2-oxo-2-[4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide.
What is the SMILES notation for N-[2-oxo-2-[4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide?
The canonical SMILES for N-[2-oxo-2-[4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide is CC(C)N1CC(C(=O)N2CCCN(C(=O)CNC(=O)c3ccccc3)CC2)CC1=O.
What is the InChIKey of N-[2-oxo-2-[4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide?
The InChIKey is VTPUGDPPJKODHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-16(2)26-15-18(13-19(26)27)22(30)25-10-6-9-24(11-12-25)20(28)14-23-21(29)17-7-4-3-5-8-17/h3-5,7-8,16,18H,6,9-15H2,1-2H3,(H,23,29).
What are the key properties of N-[2-oxo-2-[4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide?
N-[2-oxo-2-[4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide has a molecular weight of 414.51 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide is sourced from PubChem (CID 108544985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).