5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide

C34H45N7O5S — CID 155803663

About 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide

5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 155803663) has the molecular formula C34H45N7O5S and a molecular weight of 663.85 g/mol. Its IUPAC name is 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
• PubChem CID: 155803663
• Molecular Formula: C34H45N7O5S
• Molecular Weight: 663.85 g/mol
• Exact Mass: 663.32
• IUPAC Name: 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
• SMILES: CS(=O)(=O)N1CCC[C@H](NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnn(-c4ccccc4)c3N)cc2)C1
• InChI: InChI=1S/C34H45N7O5S/c1-47(45,46)40-20-8-11-27(23-40)38-34(44)30(19-16-24-9-4-2-5-10-24)39-32(42)26-17-14-25(15-18-26)21-36-33(43)29-22-37-41(31(29)35)28-12-6-3-7-13-28/h3,6-7,12-15,17-18,22,24,27,30H,2,4-5,8-11,16,19-21,23,35H2,1H3,(H,36,43)(H,38,44)(H,39,42)/t27-,30-/m0/s1
• InChIKey: GODYJVJUBKYVOU-FIBWVYCGSA-N
• XLogP: 3.38
• TPSA: 168.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.85
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?

The IUPAC name of 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide (CID 155803663) is 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide is CS(=O)(=O)N1CCC[C@H](NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnn(-c4ccccc4)c3N)cc2)C1.

What is the InChIKey of 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?

The InChIKey is GODYJVJUBKYVOU-FIBWVYCGSA-N. The full InChI is InChI=1S/C34H45N7O5S/c1-47(45,46)40-20-8-11-27(23-40)38-34(44)30(19-16-24-9-4-2-5-10-24)39-32(42)26-17-14-25(15-18-26)21-36-33(43)29-22-37-41(31(29)35)28-12-6-3-7-13-28/h3,6-7,12-15,17-18,22,24,27,30H,2,4-5,8-11,16,19-21,23,35H2,1H3,(H,36,43)(H,38,44)(H,39,42)/t27-,30-/m0/s1.

What are the key properties of 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?

5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 663.85 g/mol, XLogP of 3.38, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 155803663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).