tert-butyl (1S,6S)-5-[4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-12-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]carbamoyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate

C33H40F3N7O5S — CID 177182101

About tert-butyl (1S,6S)-5-[4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-12-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]carbamoyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate

tert-butyl (1S,6S)-5-[4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-12-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]carbamoyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 177182101) has the molecular formula C33H40F3N7O5S and a molecular weight of 705.80 g/mol. Its IUPAC name is tert-butyl (1S,6S)-5-[4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-12-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]carbamoyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,6S)-5-[4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-12-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]carbamoyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
• PubChem CID: 177182101
• Molecular Formula: C33H40F3N7O5S
• Molecular Weight: 705.80 g/mol
• Exact Mass: 705.29
• IUPAC Name: tert-butyl (1S,6S)-5-[4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-12-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]carbamoyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
• SMILES: [2H]C1([2H])CCC(c2nc3n4c(c(N5CCN(C(=O)OC(C)(C)C)[C@H]6CC[C@@H]65)c(=O)n3n2)C(C)CC4C(=O)Nc2csc(C(F)(F)F)c2C)=CCO1
• InChI: InChI=1S/C33H40F3N7O5S/c1-17-15-23(28(44)37-20-16-49-26(18(20)2)33(34,35)36)42-24(17)25(29(45)43-30(42)38-27(39-43)19-7-6-13-47-14-10-19)40-11-12-41(22-9-8-21(22)40)31(46)48-32(3,4)5/h10,16-17,21-23H,6-9,11-15H2,1-5H3,(H,37,44)/t17?,21-,22-,23?/m0/s1/i13D2
• InChIKey: DSASPAIFNKZXRK-SMNZGJBYSA-N
• XLogP: 5.75
• TPSA: 123.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.80
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6S)-5-[4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-12-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]carbamoyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?

The IUPAC name of tert-butyl (1S,6S)-5-[4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-12-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]carbamoyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate (CID 177182101) is tert-butyl (1S,6S)-5-[4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-12-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]carbamoyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,6S)-5-[4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-12-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]carbamoyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,6S)-5-[4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-12-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]carbamoyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate is [2H]C1([2H])CCC(c2nc3n4c(c(N5CCN(C(=O)OC(C)(C)C)[C@H]6CC[C@@H]65)c(=O)n3n2)C(C)CC4C(=O)Nc2csc(C(F)(F)F)c2C)=CCO1.

What is the InChIKey of tert-butyl (1S,6S)-5-[4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-12-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]carbamoyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?

The InChIKey is DSASPAIFNKZXRK-SMNZGJBYSA-N. The full InChI is InChI=1S/C33H40F3N7O5S/c1-17-15-23(28(44)37-20-16-49-26(18(20)2)33(34,35)36)42-24(17)25(29(45)43-30(42)38-27(39-43)19-7-6-13-47-14-10-19)40-11-12-41(22-9-8-21(22)40)31(46)48-32(3,4)5/h10,16-17,21-23H,6-9,11-15H2,1-5H3,(H,37,44)/t17?,21-,22-,23?/m0/s1/i13D2.

What are the key properties of tert-butyl (1S,6S)-5-[4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-12-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]carbamoyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?

tert-butyl (1S,6S)-5-[4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-12-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]carbamoyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 705.80 g/mol, XLogP of 5.75, 4 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-[4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-12-[[4-methyl-5-(trifluoromethyl)thiophen-3-yl]carbamoyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 177182101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).