methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate

C35H45F4N3O6S — CID 147286141

About methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate

methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate (PubChem CID 147286141) has the molecular formula C35H45F4N3O6S and a molecular weight of 711.82 g/mol. Its IUPAC name is methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
• PubChem CID: 147286141
• Molecular Formula: C35H45F4N3O6S
• Molecular Weight: 711.82 g/mol
• Exact Mass: 711.30
• IUPAC Name: methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)Cc1cccc(C(F)(F)F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(F)cc1)C1C[C@@H](C)O[C@@H](C)C1
• InChI: InChI=1S/C35H45F4N3O6S/c1-21-16-25(17-22(2)48-21)32(23-9-11-26(36)12-10-23)33(41-34(44)47-3)31(43)18-24-6-4-8-30(35(37,38)39)29(24)14-13-28-19-40-27-7-5-15-49(45,46)42(28)20-27/h4,6,8-12,21-22,25,27-28,32-33,40H,5,7,13-20H2,1-3H3,(H,41,44)/t21-,22+,25?,27-,28+,32+,33-/m1/s1
• InChIKey: CTGSDESBMPBPST-PAUKVLGHSA-N
• XLogP: 5.37
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.82
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate (CID 147286141) is methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Cc1cccc(C(F)(F)F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(F)cc1)C1C[C@@H](C)O[C@@H](C)C1.

What is the InChIKey of methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate?

The InChIKey is CTGSDESBMPBPST-PAUKVLGHSA-N. The full InChI is InChI=1S/C35H45F4N3O6S/c1-21-16-25(17-22(2)48-21)32(23-9-11-26(36)12-10-23)33(41-34(44)47-3)31(43)18-24-6-4-8-30(35(37,38)39)29(24)14-13-28-19-40-27-7-5-15-49(45,46)42(28)20-27/h4,6,8-12,21-22,25,27-28,32-33,40H,5,7,13-20H2,1-3H3,(H,41,44)/t21-,22+,25?,27-,28+,32+,33-/m1/s1.

What are the key properties of methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate?

methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate has a molecular weight of 711.82 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 147286141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).