1-[(4-chlorophenyl)methyl]-4-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]piperazine-2-carboxylic acid

C31H41ClN6O5 — CID 66877105

About 1-[(4-chlorophenyl)methyl]-4-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]piperazine-2-carboxylic acid

1-[(4-chlorophenyl)methyl]-4-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]piperazine-2-carboxylic acid (PubChem CID 66877105) has the molecular formula C31H41ClN6O5 and a molecular weight of 613.16 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-4-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]piperazine-2-carboxylic acid
• PubChem CID: 66877105
• Molecular Formula: C31H41ClN6O5
• Molecular Weight: 613.16 g/mol
• Exact Mass: 612.28
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-4-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]piperazine-2-carboxylic acid
• SMILES: CC(C)(C)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CCN(Cc2ccc(Cl)cc2)C(C(=O)O)C1
• InChI: InChI=1S/C31H41ClN6O5/c1-31(2,3)26(29(41)38-16-15-37(24(19-38)30(42)43)18-20-9-11-22(32)12-10-20)36-28(40)25(21-7-5-4-6-8-21)35-27(39)23-17-33-13-14-34-23/h9-14,17,21,24-26H,4-8,15-16,18-19H2,1-3H3,(H,35,39)(H,36,40)(H,42,43)
• InChIKey: NYTXZHDNNHACSN-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 144.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.16
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]piperazine-2-carboxylic acid?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]piperazine-2-carboxylic acid (CID 66877105) is 1-[(4-chlorophenyl)methyl]-4-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]piperazine-2-carboxylic acid.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]piperazine-2-carboxylic acid?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]piperazine-2-carboxylic acid is CC(C)(C)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CCN(Cc2ccc(Cl)cc2)C(C(=O)O)C1.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]piperazine-2-carboxylic acid?

The InChIKey is NYTXZHDNNHACSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN6O5/c1-31(2,3)26(29(41)38-16-15-37(24(19-38)30(42)43)18-20-9-11-22(32)12-10-20)36-28(40)25(21-7-5-4-6-8-21)35-27(39)23-17-33-13-14-34-23/h9-14,17,21,24-26H,4-8,15-16,18-19H2,1-3H3,(H,35,39)(H,36,40)(H,42,43).

What are the key properties of 1-[(4-chlorophenyl)methyl]-4-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]piperazine-2-carboxylic acid?

1-[(4-chlorophenyl)methyl]-4-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]piperazine-2-carboxylic acid has a molecular weight of 613.16 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-4-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 66877105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).