(2S)-6-acetamido-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)hexanamide;2-(1-benzofuran-5-ylsulfonylamino)-6-[(1,5-dimethylpyrazol-3-yl)methyl-methylsulfonylamino]-N,N-bis(2-methylpropyl)hexanamide;2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide;2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide

C₉₉H₁₄₅N₁₅O₁₉S₆ — CID 157062331

About (2S)-6-acetamido-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)hexanamide;2-(1-benzofuran-5-ylsulfonylamino)-6-[(1,5-dimethylpyrazol-3-yl)methyl-methylsulfonylamino]-N,N-bis(2-methylpropyl)hexanamide;2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide;2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide

(2S)-6-acetamido-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)hexanamide;2-(1-benzofuran-5-ylsulfonylamino)-6-[(1,5-dimethylpyrazol-3-yl)methyl-methylsulfonylamino]-N,N-bis(2-methylpropyl)hexanamide;2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide;2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide (PubChem CID 157062331) has the molecular formula C₉₉H₁₄₅N₁₅O₁₉S₆ and a molecular weight of 2041.74 g/mol. Its IUPAC name is (2S)-6-acetamido-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)hexanamide;2-(1-benzofuran-5-ylsulfonylamino)-6-[(1,5-dimethylpyrazol-3-yl)methyl-methylsulfonylamino]-N,N-bis(2-methylpropyl)hexanamide;2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide;2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: (2S)-6-acetamido-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)hexanamide;2-(1-benzofuran-5-ylsulfonylamino)-6-[(1,5-dimethylpyrazol-3-yl)methyl-methylsulfonylamino]-N,N-bis(2-methylpropyl)hexanamide;2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide;2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide
• PubChem CID: 157062331
• Molecular Formula: C₉₉H₁₄₅N₁₅O₁₉S₆
• Molecular Weight: 2041.74 g/mol
• Exact Mass: 2039.92
• IUPAC Name: (2S)-6-acetamido-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)hexanamide;2-(1-benzofuran-5-ylsulfonylamino)-6-[(1,5-dimethylpyrazol-3-yl)methyl-methylsulfonylamino]-N,N-bis(2-methylpropyl)hexanamide;2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide;2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide
• SMILES: CC(=O)NCCCC[C@H](NS(=O)(=O)c1ccc2occc2c1)C(=O)N(CC(C)C)CC(C)C.CC(C)CN(CC(C)C)C(=O)CN(Cc1cncn1C)S(=O)(=O)c1ccc2occc2c1.Cc1cc(CN(CCCCC(NS(=O)(=O)c2ccc3occc3c2)C(=O)N(CC(C)C)CC(C)C)S(C)(=O)=O)nn1C.Cc1nc(CN(CC(=O)N(CC(C)C)CC(C)C)S(=O)(=O)c2ccc3occc3c2)cs1
• InChI: InChI=1S/C29H45N5O6S2.C24H37N3O5S.C23H32N4O4S.C23H31N3O4S2/c1-21(2)18-33(19-22(3)4)29(35)27(31-42(38,39)26-11-12-28-24(17-26)13-15-40-28)10-8-9-14-34(41(7,36)37)20-25-16-23(5)32(6)30-25;1-17(2)15-27(16-18(3)4)24(29)22(8-6-7-12-25-19(5)28)26-33(30,31)21-9-10-23-20(14-21)11-13-32-23;1-17(2)12-26(13-18(3)4)23(28)15-27(14-20-11-24-16-25(20)5)32(29,30)21-6-7-22-19(10-21)8-9-31-22;1-16(2)11-25(12-17(3)4)23(27)14-26(13-20-15-31-18(5)24-20)32(28,29)21-6-7-22-19(10-21)8-9-30-22/h11-13,15-17,21-22,27,31H,8-10,14,18-20H2,1-7H3;9-11,13-14,17-18,22,26H,6-8,12,15-16H2,1-5H3,(H,25,28);6-11,16-18H,12-15H2,1-5H3;6-10,15-17H,11-14H2,1-5H3/t;22-;;/m.0../s1
• InChIKey: ABLWVYWHBNNSLU-HRRNSCMASA-N
• XLogP: 15.45
• TPSA: 415.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 49
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2041.74
LogP ≤ 5	15.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-acetamido-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)hexanamide;2-(1-benzofuran-5-ylsulfonylamino)-6-[(1,5-dimethylpyrazol-3-yl)methyl-methylsulfonylamino]-N,N-bis(2-methylpropyl)hexanamide;2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide;2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide?

The IUPAC name of (2S)-6-acetamido-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)hexanamide;2-(1-benzofuran-5-ylsulfonylamino)-6-[(1,5-dimethylpyrazol-3-yl)methyl-methylsulfonylamino]-N,N-bis(2-methylpropyl)hexanamide;2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide;2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide (CID 157062331) is (2S)-6-acetamido-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)hexanamide;2-(1-benzofuran-5-ylsulfonylamino)-6-[(1,5-dimethylpyrazol-3-yl)methyl-methylsulfonylamino]-N,N-bis(2-methylpropyl)hexanamide;2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide;2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide.

What is the SMILES notation for (2S)-6-acetamido-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)hexanamide;2-(1-benzofuran-5-ylsulfonylamino)-6-[(1,5-dimethylpyrazol-3-yl)methyl-methylsulfonylamino]-N,N-bis(2-methylpropyl)hexanamide;2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide;2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide?

The canonical SMILES for (2S)-6-acetamido-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)hexanamide;2-(1-benzofuran-5-ylsulfonylamino)-6-[(1,5-dimethylpyrazol-3-yl)methyl-methylsulfonylamino]-N,N-bis(2-methylpropyl)hexanamide;2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide;2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide is CC(=O)NCCCC[C@H](NS(=O)(=O)c1ccc2occc2c1)C(=O)N(CC(C)C)CC(C)C.CC(C)CN(CC(C)C)C(=O)CN(Cc1cncn1C)S(=O)(=O)c1ccc2occc2c1.Cc1cc(CN(CCCCC(NS(=O)(=O)c2ccc3occc3c2)C(=O)N(CC(C)C)CC(C)C)S(C)(=O)=O)nn1C.Cc1nc(CN(CC(=O)N(CC(C)C)CC(C)C)S(=O)(=O)c2ccc3occc3c2)cs1.

What is the InChIKey of (2S)-6-acetamido-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)hexanamide;2-(1-benzofuran-5-ylsulfonylamino)-6-[(1,5-dimethylpyrazol-3-yl)methyl-methylsulfonylamino]-N,N-bis(2-methylpropyl)hexanamide;2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide;2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide?

The InChIKey is ABLWVYWHBNNSLU-HRRNSCMASA-N. The full InChI is InChI=1S/C29H45N5O6S2.C24H37N3O5S.C23H32N4O4S.C23H31N3O4S2/c1-21(2)18-33(19-22(3)4)29(35)27(31-42(38,39)26-11-12-28-24(17-26)13-15-40-28)10-8-9-14-34(41(7,36)37)20-25-16-23(5)32(6)30-25;1-17(2)15-27(16-18(3)4)24(29)22(8-6-7-12-25-19(5)28)26-33(30,31)21-9-10-23-20(14-21)11-13-32-23;1-17(2)12-26(13-18(3)4)23(28)15-27(14-20-11-24-16-25(20)5)32(29,30)21-6-7-22-19(10-21)8-9-31-22;1-16(2)11-25(12-17(3)4)23(27)14-26(13-20-15-31-18(5)24-20)32(28,29)21-6-7-22-19(10-21)8-9-30-22/h11-13,15-17,21-22,27,31H,8-10,14,18-20H2,1-7H3;9-11,13-14,17-18,22,26H,6-8,12,15-16H2,1-5H3,(H,25,28);6-11,16-18H,12-15H2,1-5H3;6-10,15-17H,11-14H2,1-5H3/t;22-;;/m.0../s1.

What are the key properties of (2S)-6-acetamido-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)hexanamide;2-(1-benzofuran-5-ylsulfonylamino)-6-[(1,5-dimethylpyrazol-3-yl)methyl-methylsulfonylamino]-N,N-bis(2-methylpropyl)hexanamide;2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide;2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide?

(2S)-6-acetamido-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)hexanamide;2-(1-benzofuran-5-ylsulfonylamino)-6-[(1,5-dimethylpyrazol-3-yl)methyl-methylsulfonylamino]-N,N-bis(2-methylpropyl)hexanamide;2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide;2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide has a molecular weight of 2041.74 g/mol, XLogP of 15.45, 49 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-acetamido-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)hexanamide;2-(1-benzofuran-5-ylsulfonylamino)-6-[(1,5-dimethylpyrazol-3-yl)methyl-methylsulfonylamino]-N,N-bis(2-methylpropyl)hexanamide;2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide;2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)acetamide is sourced from PubChem (CID 157062331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157062331 — identifiers, structure, computed properties (public domain)

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