2-(6-amino-5,7-dioxo-4-phenyl-1,4-diazepan-1-yl)-3-methyl-2-phenylbutanamide

C22H26N4O3 — CID 70272698

IUPAC2-(6-amino-5,7-dioxo-4-phenyl-1,4-diazepan-1-yl)-3-methyl-2-phenylbutanamide
SMILESCC(C)C(C(N)=O)(c1ccccc1)N1CCN(c2ccccc2)C(=O)C(N)C1=O
InChIInChI=1S/C22H26N4O3/c1-15(2)22(21(24)29,16-9-5-3-6-10-16)26-14-13-25(17-11-7-4-8-12-17)19(27)18(23)20(26)28/h3-12,15,18H,13-14,23H2,1-2H3,(H2,24,29)
InChIKeyWQDSAKHOJFFVMZ-UHFFFAOYSA-N
MW394.48 g/mol
LogP1.23
Rot. Bonds5

About 2-(6-amino-5,7-dioxo-4-phenyl-1,4-diazepan-1-yl)-3-methyl-2-phenylbutanamide

2-(6-amino-5,7-dioxo-4-phenyl-1,4-diazepan-1-yl)-3-methyl-2-phenylbutanamide (PubChem CID 70272698) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-(6-amino-5,7-dioxo-4-phenyl-1,4-diazepan-1-yl)-3-methyl-2-phenylbutanamide.

Molecular Properties

Compound Name2-(6-amino-5,7-dioxo-4-phenyl-1,4-diazepan-1-yl)-3-methyl-2-phenylbutanamide
PubChem CID70272698
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-(6-amino-5,7-dioxo-4-phenyl-1,4-diazepan-1-yl)-3-methyl-2-phenylbutanamide
SMILESCC(C)C(C(N)=O)(c1ccccc1)N1CCN(c2ccccc2)C(=O)C(N)C1=O
InChIInChI=1S/C22H26N4O3/c1-15(2)22(21(24)29,16-9-5-3-6-10-16)26-14-13-25(17-11-7-4-8-12-17)19(27)18(23)20(26)28/h3-12,15,18H,13-14,23H2,1-2H3,(H2,24,29)
InChIKeyWQDSAKHOJFFVMZ-UHFFFAOYSA-N
XLogP1.23
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(6-amino-5,7-dioxo-4-phenyl-1,4-diazepan-1-yl)-3-methyl-2-phenylbutanamide with MolForge

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Related Compounds

Ro 4929097
CID 49867930
3-Benzyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 15649435
Cyclopeptine
CID 179574
(S)-2-(2-(3,5-Difluorophenyl)acetamido)-N-((S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)propanamide
CID 11454028
2-Amino-2-methyl-N-((3R)-2,3,4,5-tetrahydro-1-((2'-((((methylamino)carbonyl)amino)methyl)(1,1'-biphenyl)-4-yl)methyl)-2-oxo-1H-1-benzazepin-3-yl)propanamide
CID 9807597
N-benzyl-2-methyl-N'-(5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)-malonamide
CID 10002640
N-Cyclopropylmethyl-2-methyl-N'-(5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin 7-yl)-malonamide
CID 11257831
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoropropyl)propanediamide
CID 11305056
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(2,2,2-trifluoroethyl)propanediamide
CID 11396006
1-methyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one hydrochloride
CID 2824991
6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Phenylalaninamide
CID 445370
(1S,2S)-1-(dimethylcarbamoyl)-1-(4-acetamidophenyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-aminium
CID 23647704

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-5,7-dioxo-4-phenyl-1,4-diazepan-1-yl)-3-methyl-2-phenylbutanamide?
The IUPAC name of 2-(6-amino-5,7-dioxo-4-phenyl-1,4-diazepan-1-yl)-3-methyl-2-phenylbutanamide (CID 70272698) is 2-(6-amino-5,7-dioxo-4-phenyl-1,4-diazepan-1-yl)-3-methyl-2-phenylbutanamide.
What is the SMILES notation for 2-(6-amino-5,7-dioxo-4-phenyl-1,4-diazepan-1-yl)-3-methyl-2-phenylbutanamide?
The canonical SMILES for 2-(6-amino-5,7-dioxo-4-phenyl-1,4-diazepan-1-yl)-3-methyl-2-phenylbutanamide is CC(C)C(C(N)=O)(c1ccccc1)N1CCN(c2ccccc2)C(=O)C(N)C1=O.
What is the InChIKey of 2-(6-amino-5,7-dioxo-4-phenyl-1,4-diazepan-1-yl)-3-methyl-2-phenylbutanamide?
The InChIKey is WQDSAKHOJFFVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-15(2)22(21(24)29,16-9-5-3-6-10-16)26-14-13-25(17-11-7-4-8-12-17)19(27)18(23)20(26)28/h3-12,15,18H,13-14,23H2,1-2H3,(H2,24,29).
What are the key properties of 2-(6-amino-5,7-dioxo-4-phenyl-1,4-diazepan-1-yl)-3-methyl-2-phenylbutanamide?
2-(6-amino-5,7-dioxo-4-phenyl-1,4-diazepan-1-yl)-3-methyl-2-phenylbutanamide has a molecular weight of 394.48 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-5,7-dioxo-4-phenyl-1,4-diazepan-1-yl)-3-methyl-2-phenylbutanamide is sourced from PubChem (CID 70272698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).