3-amino-1-(2,2-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,5-benzodiazepin-4-one

C25H31N3O3 — CID 21202011

IUPAC3-amino-1-(2,2-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCCC(C)(C)C(=O)N1CC(N)C(=O)N(CC(=O)c2ccccc2C)c2cc(C)ccc21
InChIInChI=1S/C25H31N3O3/c1-6-25(4,5)24(31)28-14-19(26)23(30)27(21-13-16(2)11-12-20(21)28)15-22(29)18-10-8-7-9-17(18)3/h7-13,19H,6,14-15,26H2,1-5H3
InChIKeyGLQNOEJJDFEOTJ-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.63
Rot. Bonds5

About 3-amino-1-(2,2-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,5-benzodiazepin-4-one

3-amino-1-(2,2-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,5-benzodiazepin-4-one (PubChem CID 21202011) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-amino-1-(2,2-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name3-amino-1-(2,2-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,5-benzodiazepin-4-one
PubChem CID21202011
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name3-amino-1-(2,2-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCCC(C)(C)C(=O)N1CC(N)C(=O)N(CC(=O)c2ccccc2C)c2cc(C)ccc21
InChIInChI=1S/C25H31N3O3/c1-6-25(4,5)24(31)28-14-19(26)23(30)27(21-13-16(2)11-12-20(21)28)15-22(29)18-10-8-7-9-17(18)3/h7-13,19H,6,14-15,26H2,1-5H3
InChIKeyGLQNOEJJDFEOTJ-UHFFFAOYSA-N
XLogP3.63
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,2-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,5-benzodiazepin-4-one?
The IUPAC name of 3-amino-1-(2,2-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,5-benzodiazepin-4-one (CID 21202011) is 3-amino-1-(2,2-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 3-amino-1-(2,2-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 3-amino-1-(2,2-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,5-benzodiazepin-4-one is CCC(C)(C)C(=O)N1CC(N)C(=O)N(CC(=O)c2ccccc2C)c2cc(C)ccc21.
What is the InChIKey of 3-amino-1-(2,2-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,5-benzodiazepin-4-one?
The InChIKey is GLQNOEJJDFEOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-6-25(4,5)24(31)28-14-19(26)23(30)27(21-13-16(2)11-12-20(21)28)15-22(29)18-10-8-7-9-17(18)3/h7-13,19H,6,14-15,26H2,1-5H3.
What are the key properties of 3-amino-1-(2,2-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,5-benzodiazepin-4-one?
3-amino-1-(2,2-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,5-benzodiazepin-4-one has a molecular weight of 421.54 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,2-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-2,3-dihydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 21202011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).