15-[(tert-butylamino)methyl]-14-methyl-4-oxo-6-(2,2,2-trifluoroacetyl)oxy-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid

C24H24F3N3O5S — CID 118865183

About 15-[(tert-butylamino)methyl]-14-methyl-4-oxo-6-(2,2,2-trifluoroacetyl)oxy-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid

15-[(tert-butylamino)methyl]-14-methyl-4-oxo-6-(2,2,2-trifluoroacetyl)oxy-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid (PubChem CID 118865183) has the molecular formula C24H24F3N3O5S and a molecular weight of 523.53 g/mol. Its IUPAC name is 15-[(tert-butylamino)methyl]-14-methyl-4-oxo-6-(2,2,2-trifluoroacetyl)oxy-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid.

Molecular Properties

• Compound Name: 15-[(tert-butylamino)methyl]-14-methyl-4-oxo-6-(2,2,2-trifluoroacetyl)oxy-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
• PubChem CID: 118865183
• Molecular Formula: C24H24F3N3O5S
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.14
• IUPAC Name: 15-[(tert-butylamino)methyl]-14-methyl-4-oxo-6-(2,2,2-trifluoroacetyl)oxy-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
• SMILES: Cn1c(CNC(C)(C)C)cc2cc3c(cc21)SCCc1c-3[nH]c(=O)c(C(=O)O)c1OC(=O)C(F)(F)F
• InChI: InChI=1S/C24H24F3N3O5S/c1-23(2,3)28-10-12-7-11-8-14-16(9-15(11)30(12)4)36-6-5-13-18(14)29-20(31)17(21(32)33)19(13)35-22(34)24(25,26)27/h7-9,28H,5-6,10H2,1-4H3,(H,29,31)(H,32,33)
• InChIKey: VFPXXILIZAGZBA-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 113.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 15-[(tert-butylamino)methyl]-14-methyl-4-oxo-6-(2,2,2-trifluoroacetyl)oxy-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?

The IUPAC name of 15-[(tert-butylamino)methyl]-14-methyl-4-oxo-6-(2,2,2-trifluoroacetyl)oxy-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid (CID 118865183) is 15-[(tert-butylamino)methyl]-14-methyl-4-oxo-6-(2,2,2-trifluoroacetyl)oxy-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid.

What is the SMILES notation for 15-[(tert-butylamino)methyl]-14-methyl-4-oxo-6-(2,2,2-trifluoroacetyl)oxy-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?

The canonical SMILES for 15-[(tert-butylamino)methyl]-14-methyl-4-oxo-6-(2,2,2-trifluoroacetyl)oxy-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid is Cn1c(CNC(C)(C)C)cc2cc3c(cc21)SCCc1c-3[nH]c(=O)c(C(=O)O)c1OC(=O)C(F)(F)F.

What is the InChIKey of 15-[(tert-butylamino)methyl]-14-methyl-4-oxo-6-(2,2,2-trifluoroacetyl)oxy-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?

The InChIKey is VFPXXILIZAGZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O5S/c1-23(2,3)28-10-12-7-11-8-14-16(9-15(11)30(12)4)36-6-5-13-18(14)29-20(31)17(21(32)33)19(13)35-22(34)24(25,26)27/h7-9,28H,5-6,10H2,1-4H3,(H,29,31)(H,32,33).

What are the key properties of 15-[(tert-butylamino)methyl]-14-methyl-4-oxo-6-(2,2,2-trifluoroacetyl)oxy-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?

15-[(tert-butylamino)methyl]-14-methyl-4-oxo-6-(2,2,2-trifluoroacetyl)oxy-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid has a molecular weight of 523.53 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[(tert-butylamino)methyl]-14-methyl-4-oxo-6-(2,2,2-trifluoroacetyl)oxy-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid is sourced from PubChem (CID 118865183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).