(2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)butanamide

C26H38N4O2 — CID 58135745

IUPAC(2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)butanamide
SMILESCC(C)CNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CN(C)CCC2)C(C)(C)C
InChIInChI=1S/C26H38N4O2/c1-18(2)16-27-25(32)20(26(3,4)5)15-22(31)23-21-17-29(6)13-10-14-30(21)24(28-23)19-11-8-7-9-12-19/h7-9,11-12,18,20H,10,13-17H2,1-6H3,(H,27,32)/t20-/m1/s1
InChIKeyJPZZFEMCGBUKQS-HXUWFJFHSA-N
MW438.62 g/mol
LogP4.39
Rot. Bonds7

About (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)butanamide

(2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)butanamide (PubChem CID 58135745) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)butanamide
PubChem CID58135745
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC Name(2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)butanamide
SMILESCC(C)CNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CN(C)CCC2)C(C)(C)C
InChIInChI=1S/C26H38N4O2/c1-18(2)16-27-25(32)20(26(3,4)5)15-22(31)23-21-17-29(6)13-10-14-30(21)24(28-23)19-11-8-7-9-12-19/h7-9,11-12,18,20H,10,13-17H2,1-6H3,(H,27,32)/t20-/m1/s1
InChIKeyJPZZFEMCGBUKQS-HXUWFJFHSA-N
XLogP4.39
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)butanamide with MolForge

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Related Compounds

(2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162650292
(2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162665723
(S)-N-(3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl)-8-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 25132791
(2S)-6-ethyl-N-[(1S)-7-oxo-1-(6-oxo-3,7,18-triazatricyclo[11.3.1.12,5]octadeca-1(16),2(18),4,13(17),14-pentaen-4-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 164611845
(2S)-6-ethyl-N-[(1S)-7-oxo-1-[(11Z)-6-oxo-3,7,18-triazatricyclo[11.3.1.12,5]octadeca-1(16),2(18),4,11,13(17),14-hexaen-4-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 164615646
(2S)-6-ethyl-N-[(1S)-7-oxo-1-[(11E)-6-oxo-3,7,18-triazatricyclo[11.3.1.12,5]octadeca-1(16),2(18),4,11,13(17),14-hexaen-4-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 164627049
N-(4-Acetylphenyl)-3-(4-methylphenyl)-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-carboxamide
CID 16018390
N-(3-Acetylphenyl)-3-(4-methylphenyl)-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-carboxamide
CID 16018398
N-Benzyl-N-ethyl-3-(3-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-carboxamide
CID 16020463
5-[(1S)-1-[(1-methylazetidine-3-carbonyl)amino]-7-oxononyl]-2-phenyl-1H-imidazole-4-carboxamide
CID 162643144
2-(4-fluorophenyl)-5-[(1S)-1-[(1-methylazetidine-3-carbonyl)amino]-7-oxononyl]-1H-imidazole-4-carboxamide
CID 162663519
3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbohydrazide
CID 3569547

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)butanamide (CID 58135745) is (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)butanamide is CC(C)CNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CN(C)CCC2)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)butanamide?
The InChIKey is JPZZFEMCGBUKQS-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-18(2)16-27-25(32)20(26(3,4)5)15-22(31)23-21-17-29(6)13-10-14-30(21)24(28-23)19-11-8-7-9-12-19/h7-9,11-12,18,20H,10,13-17H2,1-6H3,(H,27,32)/t20-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)butanamide?
(2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)butanamide has a molecular weight of 438.62 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 58135745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).