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

C31H31F6N5O4S — CID 42641591

IUPAC[(3S)-3-[4-[(2S)-2-(1,3-benzothiazole-5-carbonylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate
SMILESCCCC[C@@H](C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)n1cc([C@@](C)(NC(=O)c2ccc3scnc3c2)C(C)C)nn1
InChIInChI=1S/C31H31F6N5O4S/c1-5-6-10-22(23(43)15-46-28(45)26-19(30(32,33)34)8-7-9-20(26)31(35,36)37)42-14-25(40-41-42)29(4,17(2)3)39-27(44)18-11-12-24-21(13-18)38-16-47-24/h7-9,11-14,16-17,22H,5-6,10,15H2,1-4H3,(H,39,44)/t22-,29-/m0/s1
InChIKeyNJWKHWSMOJGACN-ZTOMLWHTSA-N
MW683.68 g/mol
LogP7.38
Rot. Bonds12

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

[(3S)-3-[4-[(2S)-2-(1,3-benzothiazole-5-carbonylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate (PubChem CID 42641591) has the molecular formula C31H31F6N5O4S and a molecular weight of 683.68 g/mol. Its IUPAC name is [(3S)-3-[4-[(2S)-2-(1,3-benzothiazole-5-carbonylamino)-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-benzothiazole-5-carbonylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate
PubChem CID42641591
Molecular FormulaC31H31F6N5O4S
Molecular Weight683.68 g/mol
Exact Mass683.20
IUPAC Name[(3S)-3-[4-[(2S)-2-(1,3-benzothiazole-5-carbonylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate
SMILESCCCC[C@@H](C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)n1cc([C@@](C)(NC(=O)c2ccc3scnc3c2)C(C)C)nn1
InChIInChI=1S/C31H31F6N5O4S/c1-5-6-10-22(23(43)15-46-28(45)26-19(30(32,33)34)8-7-9-20(26)31(35,36)37)42-14-25(40-41-42)29(4,17(2)3)39-27(44)18-11-12-24-21(13-18)38-16-47-24/h7-9,11-14,16-17,22H,5-6,10,15H2,1-4H3,(H,39,44)/t22-,29-/m0/s1
InChIKeyNJWKHWSMOJGACN-ZTOMLWHTSA-N
XLogP7.38
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.68
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3S)-3-[4-[(2S)-2-(1,3-benzothiazole-5-carbonylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-[(2S)-2-(1,3-benzothiazole-5-carbonylamino)-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-benzothiazole-5-carbonylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate (CID 42641591) is [(3S)-3-[4-[(2S)-2-(1,3-benzothiazole-5-carbonylamino)-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-benzothiazole-5-carbonylamino)-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-benzothiazole-5-carbonylamino)-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)(NC(=O)c2ccc3scnc3c2)C(C)C)nn1.
What is the InChIKey of [(3S)-3-[4-[(2S)-2-(1,3-benzothiazole-5-carbonylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate?
The InChIKey is NJWKHWSMOJGACN-ZTOMLWHTSA-N. The full InChI is InChI=1S/C31H31F6N5O4S/c1-5-6-10-22(23(43)15-46-28(45)26-19(30(32,33)34)8-7-9-20(26)31(35,36)37)42-14-25(40-41-42)29(4,17(2)3)39-27(44)18-11-12-24-21(13-18)38-16-47-24/h7-9,11-14,16-17,22H,5-6,10,15H2,1-4H3,(H,39,44)/t22-,29-/m0/s1.
What are the key properties of [(3S)-3-[4-[(2S)-2-(1,3-benzothiazole-5-carbonylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate?
[(3S)-3-[4-[(2S)-2-(1,3-benzothiazole-5-carbonylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate has a molecular weight of 683.68 g/mol, XLogP of 7.38, 12 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-benzothiazole-5-carbonylamino)-3-methylbutan-2-yl]triazol-1-yl]-2-oxoheptyl] 2,6-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 42641591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).