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

C34H46F2N4O6S — CID 118373689

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

methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(6R,9S)-3-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate (PubChem CID 118373689) has the molecular formula C34H46F2N4O6S and a molecular weight of 676.83 g/mol. Its IUPAC name is methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(6R,9S)-3-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(6R,9S)-3-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
• PubChem CID: 118373689
• Molecular Formula: C34H46F2N4O6S
• Molecular Weight: 676.83 g/mol
• Exact Mass: 676.31
• IUPAC Name: methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(6R,9S)-3-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CN[C@@H]2CCC(C)S(=O)(=O)N1C2)[C@@H](c1ccc(F)cc1)C1C[C@@H](C)O[C@@H](C)C1
• InChI: InChI=1S/C34H46F2N4O6S/c1-20-16-24(17-21(2)46-20)31(23-9-11-25(35)12-10-23)32(39-34(42)45-4)33(41)38-30-7-5-6-29(36)28(30)15-14-27-18-37-26-13-8-22(3)47(43,44)40(27)19-26/h5-7,9-12,20-22,24,26-27,31-32,37H,8,13-19H2,1-4H3,(H,38,41)(H,39,42)/t20-,21+,22?,24?,26-,27+,31+,32+/m1/s1
• InChIKey: GVYPDVGEQCUZSK-JVKCMLIPSA-N
• XLogP: 4.70
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.83
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
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]-3-[3-fluoro-2-[2-[(6R,9S)-3-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(6R,9S)-3-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate (CID 118373689) is methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(6R,9S)-3-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(6R,9S)-3-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CN[C@@H]2CCC(C)S(=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]-3-[3-fluoro-2-[2-[(6R,9S)-3-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate?

The InChIKey is GVYPDVGEQCUZSK-JVKCMLIPSA-N. The full InChI is InChI=1S/C34H46F2N4O6S/c1-20-16-24(17-21(2)46-20)31(23-9-11-25(35)12-10-23)32(39-34(42)45-4)33(41)38-30-7-5-6-29(36)28(30)15-14-27-18-37-26-13-8-22(3)47(43,44)40(27)19-26/h5-7,9-12,20-22,24,26-27,31-32,37H,8,13-19H2,1-4H3,(H,38,41)(H,39,42)/t20-,21+,22?,24?,26-,27+,31+,32+/m1/s1.

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

methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[3-fluoro-2-[2-[(6R,9S)-3-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate has a molecular weight of 676.83 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 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]-3-[3-fluoro-2-[2-[(6R,9S)-3-methyl-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 118373689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).