tert-butyl N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]carbamate

C28H24F2N6O4S — CID 171805648

About tert-butyl N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]carbamate

tert-butyl N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 171805648) has the molecular formula C28H24F2N6O4S and a molecular weight of 581.62 g/mol. Its IUPAC name is tert-butyl N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]carbamate
• PubChem CID: 171805648
• Molecular Formula: C28H24F2N6O4S
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.17
• IUPAC Name: tert-butyl N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]carbamate
• SMILES: [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(C#Cc4nnc(NC(=O)OC(C)(C)C)s4)cc3n12
• InChI: InChI=1S/C28H24F2N6O4S/c1-28(2,3)40-27(38)32-26-34-33-21(41-26)11-9-14-8-10-16-17(12-14)36-18-13-19(23(36)31-16)35(4)24(37)15-6-5-7-20(22(15)18)39-25(29)30/h5-8,10,12,18-19,25H,13H2,1-4H3,(H,32,34,38)/t18-,19-/m1/s1/i4D3
• InChIKey: VJADOXUUALMSBF-JEXZDRLRSA-N
• XLogP: 5.36
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]carbamate (CID 171805648) is tert-butyl N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]carbamate is [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(C#Cc4nnc(NC(=O)OC(C)(C)C)s4)cc3n12.

What is the InChIKey of tert-butyl N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]carbamate?

The InChIKey is VJADOXUUALMSBF-JEXZDRLRSA-N. The full InChI is InChI=1S/C28H24F2N6O4S/c1-28(2,3)40-27(38)32-26-34-33-21(41-26)11-9-14-8-10-16-17(12-14)36-18-13-19(23(36)31-16)35(4)24(37)15-6-5-7-20(22(15)18)39-25(29)30/h5-8,10,12,18-19,25H,13H2,1-4H3,(H,32,34,38)/t18-,19-/m1/s1/i4D3.

What are the key properties of tert-butyl N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]carbamate?

tert-butyl N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 581.62 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 171805648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).