tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl]-3-methylpiperazine-1-carboxylate

C36H40F4N6O6 — CID 167137229

About tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 167137229) has the molecular formula C36H40F4N6O6 and a molecular weight of 728.74 g/mol. Its IUPAC name is tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 167137229
• Molecular Formula: C36H40F4N6O6
• Molecular Weight: 728.74 g/mol
• Exact Mass: 728.29
• IUPAC Name: tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl]-3-methylpiperazine-1-carboxylate
• SMILES: CC(C)c1nccc2c1-n1c(=O)nc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(F)c(nc31)-c1c(F)cccc1OCC(O)C2OCC(F)F
• InChI: InChI=1S/C36H40F4N6O6/c1-18(2)28-30-20(10-11-41-28)31(51-17-26(39)40)24(47)16-50-25-9-7-8-22(37)27(25)29-23(38)14-21-32(43-34(48)46(30)33(21)42-29)45-13-12-44(15-19(45)3)35(49)52-36(4,5)6/h7-11,14,18-19,24,26,31,47H,12-13,15-17H2,1-6H3/t19-,24?,31?/m0/s1
• InChIKey: CHERGFPKRFPXJY-WYVQDWPVSA-N
• XLogP: 5.77
• TPSA: 132.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.74
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl]-3-methylpiperazine-1-carboxylate (CID 167137229) is tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl]-3-methylpiperazine-1-carboxylate is CC(C)c1nccc2c1-n1c(=O)nc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(F)c(nc31)-c1c(F)cccc1OCC(O)C2OCC(F)F.

What is the InChIKey of tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is CHERGFPKRFPXJY-WYVQDWPVSA-N. The full InChI is InChI=1S/C36H40F4N6O6/c1-18(2)28-30-20(10-11-41-28)31(51-17-26(39)40)24(47)16-50-25-9-7-8-22(37)27(25)29-23(38)14-21-32(43-34(48)46(30)33(21)42-29)45-13-12-44(15-19(45)3)35(49)52-36(4,5)6/h7-11,14,18-19,24,26,31,47H,12-13,15-17H2,1-6H3/t19-,24?,31?/m0/s1.

What are the key properties of tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 728.74 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 167137229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).