(2R,3R,4R)-5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-5-(1,3-benzoxazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[5-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide

C85H129FN20O13S2 — CID 158237383

About (2R,3R,4R)-5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-5-(1,3-benzoxazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[5-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide

(2R,3R,4R)-5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-5-(1,3-benzoxazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[5-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide (PubChem CID 158237383) has the molecular formula C85H129FN20O13S2 and a molecular weight of 1722.23 g/mol. Its IUPAC name is (2R,3R,4R)-5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-5-(1,3-benzoxazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[5-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide.

Molecular Properties

• Compound Name: (2R,3R,4R)-5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-5-(1,3-benzoxazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[5-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide
• PubChem CID: 158237383
• Molecular Formula: C85H129FN20O13S2
• Molecular Weight: 1722.23 g/mol
• Exact Mass: 1720.95
• IUPAC Name: (2R,3R,4R)-5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-5-(1,3-benzoxazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[5-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide
• SMILES: CNC(=O)[C@@H]([C@H](O)[C@H](C)Cc1nc2cc(CN(C)C)ccc2n1C)N(C)C.CNC(=O)[C@@H]([C@H](O)[C@H](C)Cc1nc2ccc(CF)cc2[nH]1)N(C)C.CNC(=O)[C@@H]([C@H](O)[C@H](C)Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1)N(C)C.CNC(=O)[C@@H]([C@H](O)[C@H](C)Cc1nc2ccccc2o1)N(C)C.CNC(=O)[C@@H]([C@H](O)[C@H](C)Cc1nc2ccccc2s1)N(C)C
• InChI: InChI=1S/C20H33N5O2.C17H25FN4O2.C16H25N5O4S.C16H23N3O3.C16H23N3O2S/c1-13(19(26)18(24(5)6)20(27)21-2)10-17-22-15-11-14(12-23(3)4)8-9-16(15)25(17)7;1-10(16(23)15(22(3)4)17(24)19-2)7-14-20-12-6-5-11(9-18)8-13(12)21-14;1-9(15(22)14(21(3)4)16(23)18-2)7-13-19-11-6-5-10(26(17,24)25)8-12(11)20-13;2*1-10(15(20)14(19(3)4)16(21)17-2)9-13-18-11-7-5-6-8-12(11)22-13/h8-9,11,13,18-19,26H,10,12H2,1-7H3,(H,21,27);5-6,8,10,15-16,23H,7,9H2,1-4H3,(H,19,24)(H,20,21);5-6,8-9,14-15,22H,7H2,1-4H3,(H,18,23)(H,19,20)(H2,17,24,25);2*5-8,10,14-15,20H,9H2,1-4H3,(H,17,21)/t13-,18-,19-;10-,15-,16-;9-,14-,15-;2*10-,14-,15-/m11111/s1
• InChIKey: GFCZXWHONAJYSG-POGBAREZSA-N
• XLogP: 4.08
• TPSA: 440.35 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1722.23
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-5-(1,3-benzoxazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[5-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide?

The IUPAC name of (2R,3R,4R)-5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-5-(1,3-benzoxazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[5-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide (CID 158237383) is (2R,3R,4R)-5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-5-(1,3-benzoxazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[5-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide.

What is the SMILES notation for (2R,3R,4R)-5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-5-(1,3-benzoxazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[5-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide?

The canonical SMILES for (2R,3R,4R)-5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-5-(1,3-benzoxazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[5-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide is CNC(=O)[C@@H]([C@H](O)[C@H](C)Cc1nc2cc(CN(C)C)ccc2n1C)N(C)C.CNC(=O)[C@@H]([C@H](O)[C@H](C)Cc1nc2ccc(CF)cc2[nH]1)N(C)C.CNC(=O)[C@@H]([C@H](O)[C@H](C)Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1)N(C)C.CNC(=O)[C@@H]([C@H](O)[C@H](C)Cc1nc2ccccc2o1)N(C)C.CNC(=O)[C@@H]([C@H](O)[C@H](C)Cc1nc2ccccc2s1)N(C)C.

What is the InChIKey of (2R,3R,4R)-5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-5-(1,3-benzoxazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[5-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide?

The InChIKey is GFCZXWHONAJYSG-POGBAREZSA-N. The full InChI is InChI=1S/C20H33N5O2.C17H25FN4O2.C16H25N5O4S.C16H23N3O3.C16H23N3O2S/c1-13(19(26)18(24(5)6)20(27)21-2)10-17-22-15-11-14(12-23(3)4)8-9-16(15)25(17)7;1-10(16(23)15(22(3)4)17(24)19-2)7-14-20-12-6-5-11(9-18)8-13(12)21-14;1-9(15(22)14(21(3)4)16(23)18-2)7-13-19-11-6-5-10(26(17,24)25)8-12(11)20-13;2*1-10(15(20)14(19(3)4)16(21)17-2)9-13-18-11-7-5-6-8-12(11)22-13/h8-9,11,13,18-19,26H,10,12H2,1-7H3,(H,21,27);5-6,8,10,15-16,23H,7,9H2,1-4H3,(H,19,24)(H,20,21);5-6,8-9,14-15,22H,7H2,1-4H3,(H,18,23)(H,19,20)(H2,17,24,25);2*5-8,10,14-15,20H,9H2,1-4H3,(H,17,21)/t13-,18-,19-;10-,15-,16-;9-,14-,15-;2*10-,14-,15-/m11111/s1.

What are the key properties of (2R,3R,4R)-5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-5-(1,3-benzoxazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[5-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide?

(2R,3R,4R)-5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-5-(1,3-benzoxazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[5-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide has a molecular weight of 1722.23 g/mol, XLogP of 4.08, 34 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R)-5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-5-(1,3-benzoxazol-2-yl)-2-(dimethylamino)-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[5-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-3-hydroxy-N,4-dimethylpentanamide;(2R,3R,4R)-2-(dimethylamino)-3-hydroxy-N,4-dimethyl-5-(6-sulfamoyl-1H-benzimidazol-2-yl)pentanamide is sourced from PubChem (CID 158237383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).