tert-butyl (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-20-oxo-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-9-carboxylate

C41H47F3N8O6 — CID 166041224

About tert-butyl (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-20-oxo-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-9-carboxylate

tert-butyl (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-20-oxo-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-9-carboxylate (PubChem CID 166041224) has the molecular formula C41H47F3N8O6 and a molecular weight of 804.87 g/mol. Its IUPAC name is tert-butyl (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-20-oxo-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-20-oxo-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-9-carboxylate
• PubChem CID: 166041224
• Molecular Formula: C41H47F3N8O6
• Molecular Weight: 804.87 g/mol
• Exact Mass: 804.36
• IUPAC Name: tert-butyl (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-20-oxo-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-9-carboxylate
• SMILES: CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CN(C(=O)OC(C)(C)C)CCCCCOC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C41H47F3N8O6/c1-23-10-11-31(41(42,43)44)47-36(23)48-37(55)30-16-40-17-32(40)52(30)33(54)21-51-35-27(20-50(38(56)58-39(4,5)6)12-8-7-9-13-57-22-40)14-26(28-18-45-25(3)46-19-28)15-29(35)34(49-51)24(2)53/h10-11,14-15,18-19,30,32H,7-9,12-13,16-17,20-22H2,1-6H3,(H,47,48,55)/t30-,32+,40-/m0/s1
• InChIKey: JARLSUJNQYSJNV-IQPAKSIUSA-N
• XLogP: 6.66
• TPSA: 161.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.87
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-20-oxo-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-9-carboxylate?

The IUPAC name of tert-butyl (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-20-oxo-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-9-carboxylate (CID 166041224) is tert-butyl (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-20-oxo-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-9-carboxylate.

What is the SMILES notation for tert-butyl (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-20-oxo-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-9-carboxylate?

The canonical SMILES for tert-butyl (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-20-oxo-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-9-carboxylate is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CN(C(=O)OC(C)(C)C)CCCCCOC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.

What is the InChIKey of tert-butyl (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-20-oxo-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-9-carboxylate?

The InChIKey is JARLSUJNQYSJNV-IQPAKSIUSA-N. The full InChI is InChI=1S/C41H47F3N8O6/c1-23-10-11-31(41(42,43)44)47-36(23)48-37(55)30-16-40-17-32(40)52(30)33(54)21-51-35-27(20-50(38(56)58-39(4,5)6)12-8-7-9-13-57-22-40)14-26(28-18-45-25(3)46-19-28)15-29(35)34(49-51)24(2)53/h10-11,14-15,18-19,30,32H,7-9,12-13,16-17,20-22H2,1-6H3,(H,47,48,55)/t30-,32+,40-/m0/s1.

What are the key properties of tert-butyl (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-20-oxo-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-9-carboxylate?

tert-butyl (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-20-oxo-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-9-carboxylate has a molecular weight of 804.87 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-20-oxo-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-9-carboxylate is sourced from PubChem (CID 166041224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).