(3R)-3-benzyl-1-[2-(4-cyanophenyl)-1-(1H-imidazol-2-yl)ethyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

C30H28N6O2S — CID 54059916

About (3R)-3-benzyl-1-[2-(4-cyanophenyl)-1-(1H-imidazol-2-yl)ethyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

(3R)-3-benzyl-1-[2-(4-cyanophenyl)-1-(1H-imidazol-2-yl)ethyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (PubChem CID 54059916) has the molecular formula C30H28N6O2S and a molecular weight of 536.66 g/mol. Its IUPAC name is (3R)-3-benzyl-1-[2-(4-cyanophenyl)-1-(1H-imidazol-2-yl)ethyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.

Molecular Properties

• Compound Name: (3R)-3-benzyl-1-[2-(4-cyanophenyl)-1-(1H-imidazol-2-yl)ethyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
• PubChem CID: 54059916
• Molecular Formula: C30H28N6O2S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.20
• IUPAC Name: (3R)-3-benzyl-1-[2-(4-cyanophenyl)-1-(1H-imidazol-2-yl)ethyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
• SMILES: CS(=O)(=O)N1Cc2cc(C#N)ccc2N(C(Cc2ccc(C#N)cc2)c2ncc[nH]2)C[C@H]1Cc1ccccc1
• InChI: InChI=1S/C30H28N6O2S/c1-39(37,38)36-20-26-15-25(19-32)11-12-28(26)35(21-27(36)16-22-5-3-2-4-6-22)29(30-33-13-14-34-30)17-23-7-9-24(18-31)10-8-23/h2-15,27,29H,16-17,20-21H2,1H3,(H,33,34)/t27-,29?/m1/s1
• InChIKey: LYYDHUNZGHFKHC-SCBLGKRXSA-N
• XLogP: 4.33
• TPSA: 116.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-1-[2-(4-cyanophenyl)-1-(1H-imidazol-2-yl)ethyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?

The IUPAC name of (3R)-3-benzyl-1-[2-(4-cyanophenyl)-1-(1H-imidazol-2-yl)ethyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (CID 54059916) is (3R)-3-benzyl-1-[2-(4-cyanophenyl)-1-(1H-imidazol-2-yl)ethyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.

What is the SMILES notation for (3R)-3-benzyl-1-[2-(4-cyanophenyl)-1-(1H-imidazol-2-yl)ethyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?

The canonical SMILES for (3R)-3-benzyl-1-[2-(4-cyanophenyl)-1-(1H-imidazol-2-yl)ethyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is CS(=O)(=O)N1Cc2cc(C#N)ccc2N(C(Cc2ccc(C#N)cc2)c2ncc[nH]2)C[C@H]1Cc1ccccc1.

What is the InChIKey of (3R)-3-benzyl-1-[2-(4-cyanophenyl)-1-(1H-imidazol-2-yl)ethyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?

The InChIKey is LYYDHUNZGHFKHC-SCBLGKRXSA-N. The full InChI is InChI=1S/C30H28N6O2S/c1-39(37,38)36-20-26-15-25(19-32)11-12-28(26)35(21-27(36)16-22-5-3-2-4-6-22)29(30-33-13-14-34-30)17-23-7-9-24(18-31)10-8-23/h2-15,27,29H,16-17,20-21H2,1H3,(H,33,34)/t27-,29?/m1/s1.

What are the key properties of (3R)-3-benzyl-1-[2-(4-cyanophenyl)-1-(1H-imidazol-2-yl)ethyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?

(3R)-3-benzyl-1-[2-(4-cyanophenyl)-1-(1H-imidazol-2-yl)ethyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile has a molecular weight of 536.66 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-benzyl-1-[2-(4-cyanophenyl)-1-(1H-imidazol-2-yl)ethyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 54059916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).