[5-tert-butyl-2-methoxy-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]sulfamoyl acetate

C35H43N7O7S — CID 140658202

About [5-tert-butyl-2-methoxy-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]sulfamoyl acetate

[5-tert-butyl-2-methoxy-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]sulfamoyl acetate (PubChem CID 140658202) has the molecular formula C35H43N7O7S and a molecular weight of 705.84 g/mol. Its IUPAC name is [5-tert-butyl-2-methoxy-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]sulfamoyl acetate.

Molecular Properties

• Compound Name: [5-tert-butyl-2-methoxy-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]sulfamoyl acetate
• PubChem CID: 140658202
• Molecular Formula: C35H43N7O7S
• Molecular Weight: 705.84 g/mol
• Exact Mass: 705.29
• IUPAC Name: [5-tert-butyl-2-methoxy-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]sulfamoyl acetate
• SMILES: COc1c(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc([C@@H]5CCCN5C)n4c3)c3ccccc32)cc(C(C)(C)C)cc1NS(=O)(=O)OC(C)=O
• InChI: InChI=1S/C35H43N7O7S/c1-21(43)49-50(45,46)40-28-19-22(35(2,3)4)18-27(32(28)47-6)37-34(44)36-26-14-15-30(25-11-8-7-10-24(25)26)48-23-13-16-31-38-39-33(42(31)20-23)29-12-9-17-41(29)5/h7-8,10-11,13,16,18-20,26,29-30,40H,9,12,14-15,17H2,1-6H3,(H2,36,37,44)/t26-,29-,30+/m0/s1
• InChIKey: AWHYMBSSJLSVQT-BHBSRLOASA-N
• XLogP: 5.80
• TPSA: 165.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.84
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-2-methoxy-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]sulfamoyl acetate?

The IUPAC name of [5-tert-butyl-2-methoxy-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]sulfamoyl acetate (CID 140658202) is [5-tert-butyl-2-methoxy-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]sulfamoyl acetate.

What is the SMILES notation for [5-tert-butyl-2-methoxy-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]sulfamoyl acetate?

The canonical SMILES for [5-tert-butyl-2-methoxy-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]sulfamoyl acetate is COc1c(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc([C@@H]5CCCN5C)n4c3)c3ccccc32)cc(C(C)(C)C)cc1NS(=O)(=O)OC(C)=O.

What is the InChIKey of [5-tert-butyl-2-methoxy-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]sulfamoyl acetate?

The InChIKey is AWHYMBSSJLSVQT-BHBSRLOASA-N. The full InChI is InChI=1S/C35H43N7O7S/c1-21(43)49-50(45,46)40-28-19-22(35(2,3)4)18-27(32(28)47-6)37-34(44)36-26-14-15-30(25-11-8-7-10-24(25)26)48-23-13-16-31-38-39-33(42(31)20-23)29-12-9-17-41(29)5/h7-8,10-11,13,16,18-20,26,29-30,40H,9,12,14-15,17H2,1-6H3,(H2,36,37,44)/t26-,29-,30+/m0/s1.

What are the key properties of [5-tert-butyl-2-methoxy-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]sulfamoyl acetate?

[5-tert-butyl-2-methoxy-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]sulfamoyl acetate has a molecular weight of 705.84 g/mol, XLogP of 5.80, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-tert-butyl-2-methoxy-3-[[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]sulfamoyl acetate is sourced from PubChem (CID 140658202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).