(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)butanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-2-ylpropanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(methyl)amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide

C₁₀₂H₁₃₀N₁₈O₁₆S₈ — CID 158056673

About (2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)butanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-2-ylpropanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(methyl)amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide

(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)butanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-2-ylpropanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(methyl)amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide (PubChem CID 158056673) has the molecular formula C₁₀₂H₁₃₀N₁₈O₁₆S₈ and a molecular weight of 2120.81 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)butanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-2-ylpropanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(methyl)amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)butanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-2-ylpropanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(methyl)amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide
• PubChem CID: 158056673
• Molecular Formula: C₁₀₂H₁₃₀N₁₈O₁₆S₈
• Molecular Weight: 2120.81 g/mol
• Exact Mass: 2118.77
• IUPAC Name: (2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)butanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-2-ylpropanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(methyl)amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide
• SMILES: CC(C)CN(CC(C)C)C(=O)[C@H](Cc1ccccn1)NS(=O)(=O)c1ccc2occc2c1.CC(C)CN(Cc1cncs1)C(=O)[C@H](Cc1cscn1)NS(=O)(=O)c1ccc2occc2c1.Cc1cc(CN(CC[C@H](NS(=O)(=O)c2ccc3occc3c2)C(=O)N(CC(C)C)CC(C)C)Cc2cc(C)n(C)n2)nn1C.Cc1nc(CN(CC(C)C)C(=O)[C@H](Cc2cscn2)N(C)S(=O)(=O)c2ccc3occc3c2)cs1
• InChI: InChI=1S/C32H47N7O4S.C24H28N4O4S3.C24H31N3O4S.C22H24N4O4S3/c1-22(2)18-39(19-23(3)4)32(40)30(35-44(41,42)29-9-10-31-26(17-29)12-14-43-31)11-13-38(20-27-15-24(5)36(7)33-27)21-28-16-25(6)37(8)34-28;1-16(2)11-28(12-20-14-34-17(3)26-20)24(29)22(10-19-13-33-15-25-19)27(4)35(30,31)21-5-6-23-18(9-21)7-8-32-23;1-17(2)15-27(16-18(3)4)24(28)22(14-20-7-5-6-11-25-20)26-32(29,30)21-8-9-23-19(13-21)10-12-31-23;1-15(2)10-26(11-18-9-23-13-32-18)22(27)20(8-17-12-31-14-24-17)25-33(28,29)19-3-4-21-16(7-19)5-6-30-21/h9-10,12,14-17,22-23,30,35H,11,13,18-21H2,1-8H3;5-9,13-16,22H,10-12H2,1-4H3;5-13,17-18,22,26H,14-16H2,1-4H3;3-7,9,12-15,20,25H,8,10-11H2,1-2H3/t30-;2*22-;20-/m0000/s1
• InChIKey: FKDFUXXOUWFHRX-FSPNHMEESA-N
• XLogP: 16.75
• TPSA: 413.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 45
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2120.81
LogP ≤ 5	16.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)butanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-2-ylpropanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(methyl)amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide?

The IUPAC name of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)butanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-2-ylpropanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(methyl)amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide (CID 158056673) is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)butanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-2-ylpropanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(methyl)amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide.

What is the SMILES notation for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)butanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-2-ylpropanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(methyl)amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide?

The canonical SMILES for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)butanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-2-ylpropanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(methyl)amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide is CC(C)CN(CC(C)C)C(=O)[C@H](Cc1ccccn1)NS(=O)(=O)c1ccc2occc2c1.CC(C)CN(Cc1cncs1)C(=O)[C@H](Cc1cscn1)NS(=O)(=O)c1ccc2occc2c1.Cc1cc(CN(CC[C@H](NS(=O)(=O)c2ccc3occc3c2)C(=O)N(CC(C)C)CC(C)C)Cc2cc(C)n(C)n2)nn1C.Cc1nc(CN(CC(C)C)C(=O)[C@H](Cc2cscn2)N(C)S(=O)(=O)c2ccc3occc3c2)cs1.

What is the InChIKey of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)butanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-2-ylpropanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(methyl)amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide?

The InChIKey is FKDFUXXOUWFHRX-FSPNHMEESA-N. The full InChI is InChI=1S/C32H47N7O4S.C24H28N4O4S3.C24H31N3O4S.C22H24N4O4S3/c1-22(2)18-39(19-23(3)4)32(40)30(35-44(41,42)29-9-10-31-26(17-29)12-14-43-31)11-13-38(20-27-15-24(5)36(7)33-27)21-28-16-25(6)37(8)34-28;1-16(2)11-28(12-20-14-34-17(3)26-20)24(29)22(10-19-13-33-15-25-19)27(4)35(30,31)21-5-6-23-18(9-21)7-8-32-23;1-17(2)15-27(16-18(3)4)24(28)22(14-20-7-5-6-11-25-20)26-32(29,30)21-8-9-23-19(13-21)10-12-31-23;1-15(2)10-26(11-18-9-23-13-32-18)22(27)20(8-17-12-31-14-24-17)25-33(28,29)19-3-4-21-16(7-19)5-6-30-21/h9-10,12,14-17,22-23,30,35H,11,13,18-21H2,1-8H3;5-9,13-16,22H,10-12H2,1-4H3;5-13,17-18,22,26H,14-16H2,1-4H3;3-7,9,12-15,20,25H,8,10-11H2,1-2H3/t30-;2*22-;20-/m0000/s1.

What are the key properties of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)butanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-2-ylpropanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(methyl)amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide?

(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)butanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-2-ylpropanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(methyl)amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide has a molecular weight of 2120.81 g/mol, XLogP of 16.75, 45 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]-N,N-bis(2-methylpropyl)butanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-2-ylpropanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(methyl)amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide is sourced from PubChem (CID 158056673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158056673 — identifiers, structure, computed properties (public domain)

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