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

C29H36N4O2 — CID 58135592

IUPAC(2S)-N,3,3-trimethyl-2-[2-[8-methyl-3-(2-phenylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]butanamide
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2-c2ccccc2)n2c1CN(C)CCC2)C(C)(C)C
InChIInChI=1S/C29H36N4O2/c1-29(2,3)23(28(35)30-4)18-25(34)26-24-19-32(5)16-11-17-33(24)27(31-26)22-15-10-9-14-21(22)20-12-7-6-8-13-20/h6-10,12-15,23H,11,16-19H2,1-5H3,(H,30,35)/t23-/m1/s1
InChIKeyFUTSJNSXTBYGPN-HSZRJFAPSA-N
MW472.63 g/mol
LogP5.03
Rot. Bonds6

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

(2S)-N,3,3-trimethyl-2-[2-[8-methyl-3-(2-phenylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]butanamide (PubChem CID 58135592) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is (2S)-N,3,3-trimethyl-2-[2-[8-methyl-3-(2-phenylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]butanamide.

Molecular Properties

Compound Name(2S)-N,3,3-trimethyl-2-[2-[8-methyl-3-(2-phenylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]butanamide
PubChem CID58135592
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name(2S)-N,3,3-trimethyl-2-[2-[8-methyl-3-(2-phenylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]butanamide
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2-c2ccccc2)n2c1CN(C)CCC2)C(C)(C)C
InChIInChI=1S/C29H36N4O2/c1-29(2,3)23(28(35)30-4)18-25(34)26-24-19-32(5)16-11-17-33(24)27(31-26)22-15-10-9-14-21(22)20-12-7-6-8-13-20/h6-10,12-15,23H,11,16-19H2,1-5H3,(H,30,35)/t23-/m1/s1
InChIKeyFUTSJNSXTBYGPN-HSZRJFAPSA-N
XLogP5.03
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N,3,3-trimethyl-2-[2-[8-methyl-3-(2-phenylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]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
3-(4-Chlorophenyl)-N-(2-phenylethyl)-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-carboxamide
CID 16021681
3-(4-chlorophenyl)-N-[2-(3-methylphenyl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 16021653
N-(Butan-2-YL)-3-(3-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-carboxamide
CID 20904945

Frequently Asked Questions

What is the IUPAC name of (2S)-N,3,3-trimethyl-2-[2-[8-methyl-3-(2-phenylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]butanamide?
The IUPAC name of (2S)-N,3,3-trimethyl-2-[2-[8-methyl-3-(2-phenylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]butanamide (CID 58135592) is (2S)-N,3,3-trimethyl-2-[2-[8-methyl-3-(2-phenylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]butanamide.
What is the SMILES notation for (2S)-N,3,3-trimethyl-2-[2-[8-methyl-3-(2-phenylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]butanamide?
The canonical SMILES for (2S)-N,3,3-trimethyl-2-[2-[8-methyl-3-(2-phenylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]butanamide is CNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2-c2ccccc2)n2c1CN(C)CCC2)C(C)(C)C.
What is the InChIKey of (2S)-N,3,3-trimethyl-2-[2-[8-methyl-3-(2-phenylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]butanamide?
The InChIKey is FUTSJNSXTBYGPN-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-29(2,3)23(28(35)30-4)18-25(34)26-24-19-32(5)16-11-17-33(24)27(31-26)22-15-10-9-14-21(22)20-12-7-6-8-13-20/h6-10,12-15,23H,11,16-19H2,1-5H3,(H,30,35)/t23-/m1/s1.
What are the key properties of (2S)-N,3,3-trimethyl-2-[2-[8-methyl-3-(2-phenylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]butanamide?
(2S)-N,3,3-trimethyl-2-[2-[8-methyl-3-(2-phenylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]butanamide has a molecular weight of 472.63 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,3,3-trimethyl-2-[2-[8-methyl-3-(2-phenylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]butanamide is sourced from PubChem (CID 58135592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).