(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(1,5-dimethylpyrazol-3-yl)methyl]-N,N-bis(2-methylpropyl)-N'-[(1-methylpyrazol-3-yl)methyl]butanediamide

C31H43N7O5S — CID 58276887

About (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(1,5-dimethylpyrazol-3-yl)methyl]-N,N-bis(2-methylpropyl)-N'-[(1-methylpyrazol-3-yl)methyl]butanediamide

(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(1,5-dimethylpyrazol-3-yl)methyl]-N,N-bis(2-methylpropyl)-N'-[(1-methylpyrazol-3-yl)methyl]butanediamide (PubChem CID 58276887) has the molecular formula C31H43N7O5S and a molecular weight of 625.80 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(1,5-dimethylpyrazol-3-yl)methyl]-N,N-bis(2-methylpropyl)-N'-[(1-methylpyrazol-3-yl)methyl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(1,5-dimethylpyrazol-3-yl)methyl]-N,N-bis(2-methylpropyl)-N'-[(1-methylpyrazol-3-yl)methyl]butanediamide
• PubChem CID: 58276887
• Molecular Formula: C31H43N7O5S
• Molecular Weight: 625.80 g/mol
• Exact Mass: 625.30
• IUPAC Name: (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(1,5-dimethylpyrazol-3-yl)methyl]-N,N-bis(2-methylpropyl)-N'-[(1-methylpyrazol-3-yl)methyl]butanediamide
• SMILES: Cc1cc(CN(Cc2ccn(C)n2)C(=O)C[C@H](NS(=O)(=O)c2ccc3occc3c2)C(=O)N(CC(C)C)CC(C)C)nn1C
• InChI: InChI=1S/C31H43N7O5S/c1-21(2)17-38(18-22(3)4)31(40)28(34-44(41,42)27-8-9-29-24(15-27)11-13-43-29)16-30(39)37(19-25-10-12-35(6)32-25)20-26-14-23(5)36(7)33-26/h8-15,21-22,28,34H,16-20H2,1-7H3/t28-/m0/s1
• InChIKey: SBZQEPOZTGOJBF-NDEPHWFRSA-N
• XLogP: 3.61
• TPSA: 135.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.80
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(1,5-dimethylpyrazol-3-yl)methyl]-N,N-bis(2-methylpropyl)-N'-[(1-methylpyrazol-3-yl)methyl]butanediamide?

The IUPAC name of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(1,5-dimethylpyrazol-3-yl)methyl]-N,N-bis(2-methylpropyl)-N'-[(1-methylpyrazol-3-yl)methyl]butanediamide (CID 58276887) is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(1,5-dimethylpyrazol-3-yl)methyl]-N,N-bis(2-methylpropyl)-N'-[(1-methylpyrazol-3-yl)methyl]butanediamide.

What is the SMILES notation for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(1,5-dimethylpyrazol-3-yl)methyl]-N,N-bis(2-methylpropyl)-N'-[(1-methylpyrazol-3-yl)methyl]butanediamide?

The canonical SMILES for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(1,5-dimethylpyrazol-3-yl)methyl]-N,N-bis(2-methylpropyl)-N'-[(1-methylpyrazol-3-yl)methyl]butanediamide is Cc1cc(CN(Cc2ccn(C)n2)C(=O)C[C@H](NS(=O)(=O)c2ccc3occc3c2)C(=O)N(CC(C)C)CC(C)C)nn1C.

What is the InChIKey of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(1,5-dimethylpyrazol-3-yl)methyl]-N,N-bis(2-methylpropyl)-N'-[(1-methylpyrazol-3-yl)methyl]butanediamide?

The InChIKey is SBZQEPOZTGOJBF-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H43N7O5S/c1-21(2)17-38(18-22(3)4)31(40)28(34-44(41,42)27-8-9-29-24(15-27)11-13-43-29)16-30(39)37(19-25-10-12-35(6)32-25)20-26-14-23(5)36(7)33-26/h8-15,21-22,28,34H,16-20H2,1-7H3/t28-/m0/s1.

What are the key properties of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(1,5-dimethylpyrazol-3-yl)methyl]-N,N-bis(2-methylpropyl)-N'-[(1-methylpyrazol-3-yl)methyl]butanediamide?

(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(1,5-dimethylpyrazol-3-yl)methyl]-N,N-bis(2-methylpropyl)-N'-[(1-methylpyrazol-3-yl)methyl]butanediamide has a molecular weight of 625.80 g/mol, XLogP of 3.61, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(1,5-dimethylpyrazol-3-yl)methyl]-N,N-bis(2-methylpropyl)-N'-[(1-methylpyrazol-3-yl)methyl]butanediamide is sourced from PubChem (CID 58276887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).