(3R)-3-benzyl-4-[1-[1-[(4-methylsulfonylphenyl)methyl]-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid

C36H39N5O6S — CID 68664162

About (3R)-3-benzyl-4-[1-[1-[(4-methylsulfonylphenyl)methyl]-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid

(3R)-3-benzyl-4-[1-[1-[(4-methylsulfonylphenyl)methyl]-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (PubChem CID 68664162) has the molecular formula C36H39N5O6S and a molecular weight of 669.80 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[1-[1-[(4-methylsulfonylphenyl)methyl]-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-benzyl-4-[1-[1-[(4-methylsulfonylphenyl)methyl]-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
• PubChem CID: 68664162
• Molecular Formula: C36H39N5O6S
• Molecular Weight: 669.80 g/mol
• Exact Mass: 669.26
• IUPAC Name: (3R)-3-benzyl-4-[1-[1-[(4-methylsulfonylphenyl)methyl]-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
• SMILES: CS(=O)(=O)c1ccc(CN2CCCCC(n3cnc(C(=O)N4CCN(C(=O)O)C[C@H]4Cc4ccccc4)c3-c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C36H39N5O6S/c1-48(46,47)30-17-15-27(16-18-30)23-38-19-9-8-14-31(34(38)42)41-25-37-32(33(41)28-12-6-3-7-13-28)35(43)40-21-20-39(36(44)45)24-29(40)22-26-10-4-2-5-11-26/h2-7,10-13,15-18,25,29,31H,8-9,14,19-24H2,1H3,(H,44,45)/t29-,31?/m1/s1
• InChIKey: YKDBVNMLTOPVOE-FDOABKJOSA-N
• XLogP: 4.75
• TPSA: 133.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.80
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[1-[1-[(4-methylsulfonylphenyl)methyl]-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?

The IUPAC name of (3R)-3-benzyl-4-[1-[1-[(4-methylsulfonylphenyl)methyl]-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (CID 68664162) is (3R)-3-benzyl-4-[1-[1-[(4-methylsulfonylphenyl)methyl]-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-benzyl-4-[1-[1-[(4-methylsulfonylphenyl)methyl]-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?

The canonical SMILES for (3R)-3-benzyl-4-[1-[1-[(4-methylsulfonylphenyl)methyl]-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is CS(=O)(=O)c1ccc(CN2CCCCC(n3cnc(C(=O)N4CCN(C(=O)O)C[C@H]4Cc4ccccc4)c3-c3ccccc3)C2=O)cc1.

What is the InChIKey of (3R)-3-benzyl-4-[1-[1-[(4-methylsulfonylphenyl)methyl]-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?

The InChIKey is YKDBVNMLTOPVOE-FDOABKJOSA-N. The full InChI is InChI=1S/C36H39N5O6S/c1-48(46,47)30-17-15-27(16-18-30)23-38-19-9-8-14-31(34(38)42)41-25-37-32(33(41)28-12-6-3-7-13-28)35(43)40-21-20-39(36(44)45)24-29(40)22-26-10-4-2-5-11-26/h2-7,10-13,15-18,25,29,31H,8-9,14,19-24H2,1H3,(H,44,45)/t29-,31?/m1/s1.

What are the key properties of (3R)-3-benzyl-4-[1-[1-[(4-methylsulfonylphenyl)methyl]-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?

(3R)-3-benzyl-4-[1-[1-[(4-methylsulfonylphenyl)methyl]-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 669.80 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-benzyl-4-[1-[1-[(4-methylsulfonylphenyl)methyl]-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68664162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).