(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]butanoic acid

C22H29N3O3 — CID 58135549

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]butanoic acid
SMILESCN1CCCn2c(-c3ccccc3)nc(C(=O)C[C@H](C(=O)O)C(C)(C)C)c2C1
InChIInChI=1S/C22H29N3O3/c1-22(2,3)16(21(27)28)13-18(26)19-17-14-24(4)11-8-12-25(17)20(23-19)15-9-6-5-7-10-15/h5-7,9-10,16H,8,11-14H2,1-4H3,(H,27,28)/t16-/m1/s1
InChIKeyJEYSEBRMWHMUOY-MRXNPFEDSA-N
MW383.49 g/mol
LogP3.71
Rot. Bonds5

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]butanoic acid

(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]butanoic acid (PubChem CID 58135549) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 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]butanoic acid.

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]butanoic acid
PubChem CID58135549
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
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]butanoic acid
SMILESCN1CCCn2c(-c3ccccc3)nc(C(=O)C[C@H](C(=O)O)C(C)(C)C)c2C1
InChIInChI=1S/C22H29N3O3/c1-22(2,3)16(21(27)28)13-18(26)19-17-14-24(4)11-8-12-25(17)20(23-19)15-9-6-5-7-10-15/h5-7,9-10,16H,8,11-14H2,1-4H3,(H,27,28)/t16-/m1/s1
InChIKeyJEYSEBRMWHMUOY-MRXNPFEDSA-N
XLogP3.71
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.71
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]butanoic acid with MolForge

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Related Compounds

(2S)-2-[2-[3-(3,4-difluorophenyl)-7,8-dimethyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58054128
methyl (2S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoate
CID 58054141
(2S)-2-[2-[3-(3,4-difluorophenyl)-6,8-dimethyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58054232
(2S)-2-[2-[3-(3,4-difluorophenyl)-6,6,8-trimethyl-7,9-dihydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58054250
(2S)-N-(2-fluoroethyl)-3,3-dimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)ethyl]butanamide
CID 58054253
(2S)-2-[2-[3-(3,4-difluorophenyl)-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58054272
(2S,3S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3-methylpentanamide
CID 58054318
(2S)-2-[2-[3-(2,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,N,3,3-tetramethylbutanamide
CID 58135567
(2R)-2-[2-[3-(2,5-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-4,4-dimethylpentanamide
CID 58135578
(2S)-2-[2-[3-(2-fluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58135597
(2R)-2-[2-[3-(2,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-4,4-dimethylpentanamide
CID 58135598
(2S)-2-[2-[3-(4-fluoro-3-methylphenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58135602

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]butanoic acid?
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]butanoic acid (CID 58135549) 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]butanoic acid.
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]butanoic acid?
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]butanoic acid is CN1CCCn2c(-c3ccccc3)nc(C(=O)C[C@H](C(=O)O)C(C)(C)C)c2C1.
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]butanoic acid?
The InChIKey is JEYSEBRMWHMUOY-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-22(2,3)16(21(27)28)13-18(26)19-17-14-24(4)11-8-12-25(17)20(23-19)15-9-6-5-7-10-15/h5-7,9-10,16H,8,11-14H2,1-4H3,(H,27,28)/t16-/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]butanoic acid?
(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]butanoic acid has a molecular weight of 383.49 g/mol, XLogP of 3.71, 5 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]butanoic acid is sourced from PubChem (CID 58135549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).