tert-butyl (1S,6S)-5-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-4-[2-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate

C32H40F3N7O5S — CID 177182104

About tert-butyl (1S,6S)-5-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-4-[2-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate

tert-butyl (1S,6S)-5-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-4-[2-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 177182104) has the molecular formula C32H40F3N7O5S and a molecular weight of 693.79 g/mol. Its IUPAC name is tert-butyl (1S,6S)-5-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-4-[2-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,6S)-5-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-4-[2-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
• PubChem CID: 177182104
• Molecular Formula: C32H40F3N7O5S
• Molecular Weight: 693.79 g/mol
• Exact Mass: 693.29
• IUPAC Name: tert-butyl (1S,6S)-5-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-4-[2-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
• SMILES: [2H]C1([2H])CCC(c2nc3n(CC(=O)Nc4csc(C(F)(F)F)c4C)c(CC)c(N4CCN(C(=O)OC(C)(C)C)[C@H]5CC[C@@H]54)c(=O)n3n2)=CCO1
• InChI: InChI=1S/C32H40F3N7O5S/c1-6-21-25(39-12-13-40(23-10-9-22(23)39)30(45)47-31(3,4)5)28(44)42-29(37-27(38-42)19-8-7-14-46-15-11-19)41(21)16-24(43)36-20-17-48-26(18(20)2)32(33,34)35/h11,17,22-23H,6-10,12-16H2,1-5H3,(H,36,43)/t22-,23-/m0/s1/i14D2
• InChIKey: QVOOPQPILRNLNL-PYJGVAADSA-N
• XLogP: 5.26
• TPSA: 123.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.79
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6S)-5-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-4-[2-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?

The IUPAC name of tert-butyl (1S,6S)-5-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-4-[2-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate (CID 177182104) is tert-butyl (1S,6S)-5-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-4-[2-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,6S)-5-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-4-[2-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,6S)-5-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-4-[2-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate is [2H]C1([2H])CCC(c2nc3n(CC(=O)Nc4csc(C(F)(F)F)c4C)c(CC)c(N4CCN(C(=O)OC(C)(C)C)[C@H]5CC[C@@H]54)c(=O)n3n2)=CCO1.

What is the InChIKey of tert-butyl (1S,6S)-5-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-4-[2-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?

The InChIKey is QVOOPQPILRNLNL-PYJGVAADSA-N. The full InChI is InChI=1S/C32H40F3N7O5S/c1-6-21-25(39-12-13-40(23-10-9-22(23)39)30(45)47-31(3,4)5)28(44)42-29(37-27(38-42)19-8-7-14-46-15-11-19)41(21)16-24(43)36-20-17-48-26(18(20)2)32(33,34)35/h11,17,22-23H,6-10,12-16H2,1-5H3,(H,36,43)/t22-,23-/m0/s1/i14D2.

What are the key properties of tert-butyl (1S,6S)-5-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-4-[2-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?

tert-butyl (1S,6S)-5-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-4-[2-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 693.79 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,6S)-5-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-5-ethyl-4-[2-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 177182104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).