[(3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate

C31H33F6N5O3S — CID 42641589

About [(3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate

[(3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate (PubChem CID 42641589) has the molecular formula C31H33F6N5O3S and a molecular weight of 669.69 g/mol. Its IUPAC name is [(3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [(3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate
• PubChem CID: 42641589
• Molecular Formula: C31H33F6N5O3S
• Molecular Weight: 669.69 g/mol
• Exact Mass: 669.22
• IUPAC Name: [(3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate
• SMILES: CCCC[C@@H](C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)n1cc([C@@](C)(NCc2ccc3scnc3c2)C(C)C)nn1
• InChI: InChI=1S/C31H33F6N5O3S/c1-5-6-10-23(24(43)16-45-28(44)27-20(30(32,33)34)8-7-9-21(27)31(35,36)37)42-15-26(40-41-42)29(4,18(2)3)39-14-19-11-12-25-22(13-19)38-17-46-25/h7-9,11-13,15,17-18,23,39H,5-6,10,14,16H2,1-4H3/t23-,29-/m0/s1
• InChIKey: GSMREJUWWIOYIR-IADCTJSHSA-N
• XLogP: 7.74
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.69
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate?

The IUPAC name of [(3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate (CID 42641589) is [(3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate.

What is the SMILES notation for [(3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate?

The canonical SMILES for [(3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate is CCCC[C@@H](C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)n1cc([C@@](C)(NCc2ccc3scnc3c2)C(C)C)nn1.

What is the InChIKey of [(3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate?

The InChIKey is GSMREJUWWIOYIR-IADCTJSHSA-N. The full InChI is InChI=1S/C31H33F6N5O3S/c1-5-6-10-23(24(43)16-45-28(44)27-20(30(32,33)34)8-7-9-21(27)31(35,36)37)42-15-26(40-41-42)29(4,18(2)3)39-14-19-11-12-25-22(13-19)38-17-46-25/h7-9,11-13,15,17-18,23,39H,5-6,10,14,16H2,1-4H3/t23-,29-/m0/s1.

What are the key properties of [(3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate?

[(3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate has a molecular weight of 669.69 g/mol, XLogP of 7.74, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 42641589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).