(2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide;N-(1-benzofuran-5-ylmethyl)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)acetamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)butanediamide

C111H135N17O19S6 — CID 161094239

About (2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide;N-(1-benzofuran-5-ylmethyl)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)acetamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)butanediamide

(2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide;N-(1-benzofuran-5-ylmethyl)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)acetamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)butanediamide (PubChem CID 161094239) has the molecular formula C111H135N17O19S6 and a molecular weight of 2203.80 g/mol. Its IUPAC name is (2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide;N-(1-benzofuran-5-ylmethyl)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)acetamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)butanediamide.

Molecular Properties

• Compound Name: (2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide;N-(1-benzofuran-5-ylmethyl)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)acetamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)butanediamide
• PubChem CID: 161094239
• Molecular Formula: C111H135N17O19S6
• Molecular Weight: 2203.80 g/mol
• Exact Mass: 2201.84
• IUPAC Name: (2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide;N-(1-benzofuran-5-ylmethyl)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)acetamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)butanediamide
• SMILES: CC(C)CN(Cc1ccc2occc2c1)C(=O)[C@H](Cc1cncn1C)NS(=O)(=O)c1ccc2occc2c1.CC(C)CN(Cc1cncs1)C(=O)C[C@H](NS(=O)(=O)c1ccc2occc2c1)C(=O)N(CC(C)C)CC(C)C.CC(C)CN(Cc1csc(C(C)C)n1)C(=O)[C@H](Cc1cncn1C)NS(=O)(=O)c1ccc2occc2c1.Cc1cc(CN(CC(=O)N(Cc2ccc3occc3c2)CC(C)C)S(=O)(=O)c2ccc3occc3c2)n(C)n1
• InChI: InChI=1S/C29H32N4O5S.C28H40N4O5S2.C28H30N4O5S.C26H33N5O4S2/c1-20(2)16-32(17-22-5-7-27-23(14-22)9-11-37-27)29(34)19-33(18-25-13-21(3)30-31(25)4)39(35,36)26-6-8-28-24(15-26)10-12-38-28;1-19(2)14-31(17-23-13-29-18-38-23)27(33)12-25(28(34)32(15-20(3)4)16-21(5)6)30-39(35,36)24-7-8-26-22(11-24)9-10-37-26;1-19(2)16-32(17-20-4-6-26-21(12-20)8-10-36-26)28(33)25(14-23-15-29-18-31(23)3)30-38(34,35)24-5-7-27-22(13-24)9-11-37-27;1-17(2)13-31(14-20-15-36-25(28-20)18(3)4)26(32)23(11-21-12-27-16-30(21)5)29-37(33,34)22-6-7-24-19(10-22)8-9-35-24/h5-15,20H,16-19H2,1-4H3;7-11,13,18-21,25,30H,12,14-17H2,1-6H3;4-13,15,18-19,25,30H,14,16-17H2,1-3H3;6-10,12,15-18,23,29H,11,13-14H2,1-5H3/t;2*25-;23-/m.000/s1
• InChIKey: UHOUOBYCMZOWMY-GMJZABBCSA-N
• XLogP: 18.66
• TPSA: 435.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 45
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2203.80
LogP ≤ 5	18.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide;N-(1-benzofuran-5-ylmethyl)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)acetamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)butanediamide?

The IUPAC name of (2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide;N-(1-benzofuran-5-ylmethyl)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)acetamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)butanediamide (CID 161094239) is (2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide;N-(1-benzofuran-5-ylmethyl)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)acetamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)butanediamide.

What is the SMILES notation for (2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide;N-(1-benzofuran-5-ylmethyl)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)acetamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)butanediamide?

The canonical SMILES for (2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide;N-(1-benzofuran-5-ylmethyl)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)acetamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)butanediamide is CC(C)CN(Cc1ccc2occc2c1)C(=O)[C@H](Cc1cncn1C)NS(=O)(=O)c1ccc2occc2c1.CC(C)CN(Cc1cncs1)C(=O)C[C@H](NS(=O)(=O)c1ccc2occc2c1)C(=O)N(CC(C)C)CC(C)C.CC(C)CN(Cc1csc(C(C)C)n1)C(=O)[C@H](Cc1cncn1C)NS(=O)(=O)c1ccc2occc2c1.Cc1cc(CN(CC(=O)N(Cc2ccc3occc3c2)CC(C)C)S(=O)(=O)c2ccc3occc3c2)n(C)n1.

What is the InChIKey of (2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide;N-(1-benzofuran-5-ylmethyl)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)acetamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)butanediamide?

The InChIKey is UHOUOBYCMZOWMY-GMJZABBCSA-N. The full InChI is InChI=1S/C29H32N4O5S.C28H40N4O5S2.C28H30N4O5S.C26H33N5O4S2/c1-20(2)16-32(17-22-5-7-27-23(14-22)9-11-37-27)29(34)19-33(18-25-13-21(3)30-31(25)4)39(35,36)26-6-8-28-24(15-26)10-12-38-28;1-19(2)14-31(17-23-13-29-18-38-23)27(33)12-25(28(34)32(15-20(3)4)16-21(5)6)30-39(35,36)24-7-8-26-22(11-24)9-10-37-26;1-19(2)16-32(17-20-4-6-26-21(12-20)8-10-36-26)28(33)25(14-23-15-29-18-31(23)3)30-38(34,35)24-5-7-27-22(13-24)9-11-37-27;1-17(2)13-31(14-20-15-36-25(28-20)18(3)4)26(32)23(11-21-12-27-16-30(21)5)29-37(33,34)22-6-7-24-19(10-22)8-9-35-24/h5-15,20H,16-19H2,1-4H3;7-11,13,18-21,25,30H,12,14-17H2,1-6H3;4-13,15,18-19,25,30H,14,16-17H2,1-3H3;6-10,12,15-18,23,29H,11,13-14H2,1-5H3/t;2*25-;23-/m.000/s1.

What are the key properties of (2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide;N-(1-benzofuran-5-ylmethyl)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)acetamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)butanediamide?

(2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide;N-(1-benzofuran-5-ylmethyl)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)acetamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)butanediamide has a molecular weight of 2203.80 g/mol, XLogP of 18.66, 45 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide;N-(1-benzofuran-5-ylmethyl)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)acetamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)butanediamide is sourced from PubChem (CID 161094239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).