[(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-[bis(2-methylpropyl)amino]-3-oxopropyl] 2-pyridin-3-ylacetate;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-methyl-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(3-methylimidazol-4-yl)methyl]-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(2-methylpropyl)-N-[(3,4,5-trimethyl-2-pyridinyl)methyl]pentanamide

C100H136N14O18S4 — CID 158431588

About [(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-[bis(2-methylpropyl)amino]-3-oxopropyl] 2-pyridin-3-ylacetate;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-methyl-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(3-methylimidazol-4-yl)methyl]-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(2-methylpropyl)-N-[(3,4,5-trimethyl-2-pyridinyl)methyl]pentanamide

[(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-[bis(2-methylpropyl)amino]-3-oxopropyl] 2-pyridin-3-ylacetate;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-methyl-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(3-methylimidazol-4-yl)methyl]-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(2-methylpropyl)-N-[(3,4,5-trimethyl-2-pyridinyl)methyl]pentanamide (PubChem CID 158431588) has the molecular formula C100H136N14O18S4 and a molecular weight of 1950.54 g/mol. Its IUPAC name is [(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-[bis(2-methylpropyl)amino]-3-oxopropyl] 2-pyridin-3-ylacetate;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-methyl-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(3-methylimidazol-4-yl)methyl]-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(2-methylpropyl)-N-[(3,4,5-trimethyl-2-pyridinyl)methyl]pentanamide.

Molecular Properties

• Compound Name: [(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-[bis(2-methylpropyl)amino]-3-oxopropyl] 2-pyridin-3-ylacetate;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-methyl-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(3-methylimidazol-4-yl)methyl]-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(2-methylpropyl)-N-[(3,4,5-trimethyl-2-pyridinyl)methyl]pentanamide
• PubChem CID: 158431588
• Molecular Formula: C100H136N14O18S4
• Molecular Weight: 1950.54 g/mol
• Exact Mass: 1948.90
• IUPAC Name: [(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-[bis(2-methylpropyl)amino]-3-oxopropyl] 2-pyridin-3-ylacetate;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-methyl-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(3-methylimidazol-4-yl)methyl]-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(2-methylpropyl)-N-[(3,4,5-trimethyl-2-pyridinyl)methyl]pentanamide
• SMILES: CC(C)CN(CC(C)C)C(=O)[C@H](COC(=O)Cc1cccnc1)NS(=O)(=O)c1ccc2occc2c1.CC(C)C[C@H](NS(=O)(=O)c1ccc2occc2c1)C(=O)N(Cc1cncn1C)CC(C)C.Cc1cc(CN(CC(C)C)C(=O)[C@H](CC(C)C)NS(=O)(=O)c2ccc3occc3c2)nn1C.Cc1cnc(CN(CC(C)C)C(=O)[C@H](CC(C)C)NS(=O)(=O)c2ccc3occc3c2)c(C)c1C
• InChI: InChI=1S/C27H37N3O4S.C26H33N3O6S.C24H34N4O4S.C23H32N4O4S/c1-17(2)12-24(29-35(32,33)23-8-9-26-22(13-23)10-11-34-26)27(31)30(15-18(3)4)16-25-21(7)20(6)19(5)14-28-25;1-18(2)15-29(16-19(3)4)26(31)23(17-35-25(30)12-20-6-5-10-27-14-20)28-36(32,33)22-7-8-24-21(13-22)9-11-34-24;1-16(2)11-22(26-33(30,31)21-7-8-23-19(13-21)9-10-32-23)24(29)28(14-17(3)4)15-20-12-18(5)27(6)25-20;1-16(2)10-21(23(28)27(13-17(3)4)14-19-12-24-15-26(19)5)25-32(29,30)20-6-7-22-18(11-20)8-9-31-22/h8-11,13-14,17-18,24,29H,12,15-16H2,1-7H3;5-11,13-14,18-19,23,28H,12,15-17H2,1-4H3;7-10,12-13,16-17,22,26H,11,14-15H2,1-6H3;6-9,11-12,15-17,21,25H,10,13-14H2,1-5H3/t24-;23-;22-;21-/m0000/s1
• InChIKey: HBSJHNQNIBFXFF-SKSCAXTISA-N
• XLogP: 15.93
• TPSA: 406.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 42
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1950.54
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-[bis(2-methylpropyl)amino]-3-oxopropyl] 2-pyridin-3-ylacetate;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-methyl-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(3-methylimidazol-4-yl)methyl]-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(2-methylpropyl)-N-[(3,4,5-trimethyl-2-pyridinyl)methyl]pentanamide?

The IUPAC name of [(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-[bis(2-methylpropyl)amino]-3-oxopropyl] 2-pyridin-3-ylacetate;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-methyl-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(3-methylimidazol-4-yl)methyl]-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(2-methylpropyl)-N-[(3,4,5-trimethyl-2-pyridinyl)methyl]pentanamide (CID 158431588) is [(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-[bis(2-methylpropyl)amino]-3-oxopropyl] 2-pyridin-3-ylacetate;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-methyl-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(3-methylimidazol-4-yl)methyl]-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(2-methylpropyl)-N-[(3,4,5-trimethyl-2-pyridinyl)methyl]pentanamide.

What is the SMILES notation for [(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-[bis(2-methylpropyl)amino]-3-oxopropyl] 2-pyridin-3-ylacetate;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-methyl-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(3-methylimidazol-4-yl)methyl]-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(2-methylpropyl)-N-[(3,4,5-trimethyl-2-pyridinyl)methyl]pentanamide?

The canonical SMILES for [(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-[bis(2-methylpropyl)amino]-3-oxopropyl] 2-pyridin-3-ylacetate;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-methyl-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(3-methylimidazol-4-yl)methyl]-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(2-methylpropyl)-N-[(3,4,5-trimethyl-2-pyridinyl)methyl]pentanamide is CC(C)CN(CC(C)C)C(=O)[C@H](COC(=O)Cc1cccnc1)NS(=O)(=O)c1ccc2occc2c1.CC(C)C[C@H](NS(=O)(=O)c1ccc2occc2c1)C(=O)N(Cc1cncn1C)CC(C)C.Cc1cc(CN(CC(C)C)C(=O)[C@H](CC(C)C)NS(=O)(=O)c2ccc3occc3c2)nn1C.Cc1cnc(CN(CC(C)C)C(=O)[C@H](CC(C)C)NS(=O)(=O)c2ccc3occc3c2)c(C)c1C.

What is the InChIKey of [(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-[bis(2-methylpropyl)amino]-3-oxopropyl] 2-pyridin-3-ylacetate;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-methyl-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(3-methylimidazol-4-yl)methyl]-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(2-methylpropyl)-N-[(3,4,5-trimethyl-2-pyridinyl)methyl]pentanamide?

The InChIKey is HBSJHNQNIBFXFF-SKSCAXTISA-N. The full InChI is InChI=1S/C27H37N3O4S.C26H33N3O6S.C24H34N4O4S.C23H32N4O4S/c1-17(2)12-24(29-35(32,33)23-8-9-26-22(13-23)10-11-34-26)27(31)30(15-18(3)4)16-25-21(7)20(6)19(5)14-28-25;1-18(2)15-29(16-19(3)4)26(31)23(17-35-25(30)12-20-6-5-10-27-14-20)28-36(32,33)22-7-8-24-21(13-22)9-11-34-24;1-16(2)11-22(26-33(30,31)21-7-8-23-19(13-21)9-10-32-23)24(29)28(14-17(3)4)15-20-12-18(5)27(6)25-20;1-16(2)10-21(23(28)27(13-17(3)4)14-19-12-24-15-26(19)5)25-32(29,30)20-6-7-22-18(11-20)8-9-31-22/h8-11,13-14,17-18,24,29H,12,15-16H2,1-7H3;5-11,13-14,18-19,23,28H,12,15-17H2,1-4H3;7-10,12-13,16-17,22,26H,11,14-15H2,1-6H3;6-9,11-12,15-17,21,25H,10,13-14H2,1-5H3/t24-;23-;22-;21-/m0000/s1.

What are the key properties of [(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-[bis(2-methylpropyl)amino]-3-oxopropyl] 2-pyridin-3-ylacetate;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-methyl-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(3-methylimidazol-4-yl)methyl]-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(2-methylpropyl)-N-[(3,4,5-trimethyl-2-pyridinyl)methyl]pentanamide?

[(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-[bis(2-methylpropyl)amino]-3-oxopropyl] 2-pyridin-3-ylacetate;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-methyl-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(3-methylimidazol-4-yl)methyl]-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(2-methylpropyl)-N-[(3,4,5-trimethyl-2-pyridinyl)methyl]pentanamide has a molecular weight of 1950.54 g/mol, XLogP of 15.93, 42 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-[bis(2-methylpropyl)amino]-3-oxopropyl] 2-pyridin-3-ylacetate;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-methyl-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(3-methylimidazol-4-yl)methyl]-N-(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(2-methylpropyl)-N-[(3,4,5-trimethyl-2-pyridinyl)methyl]pentanamide is sourced from PubChem (CID 158431588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).