[(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3-methyl-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid

C33H46F2N4O6S — CID 126664548

About [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3-methyl-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid

[(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3-methyl-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid (PubChem CID 126664548) has the molecular formula C33H46F2N4O6S and a molecular weight of 664.82 g/mol. Its IUPAC name is [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3-methyl-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3-methyl-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 126664548
• Molecular Formula: C33H46F2N4O6S
• Molecular Weight: 664.82 g/mol
• Exact Mass: 664.31
• IUPAC Name: [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3-methyl-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid
• SMILES: CC1CC[C@@H]2CN([C@@H](CCc3c(F)cccc3NC(=O)[C@@H](NC(=O)O)[C@@H](c3ccc(F)cc3)C3C[C@@H](C)O[C@@H](C)C3)CN2)S1(O)O
• InChI: InChI=1S/C33H46F2N4O6S/c1-19-15-23(16-20(2)45-19)30(22-8-10-24(34)11-9-22)31(38-33(41)42)32(40)37-29-6-4-5-28(35)27(29)14-13-26-17-36-25-12-7-21(3)46(43,44)39(26)18-25/h4-6,8-11,19-21,23,25-26,30-31,36,38,43-44H,7,12-18H2,1-3H3,(H,37,40)(H,41,42)/t19-,20+,21?,23?,25-,26+,30+,31+/m1/s1
• InChIKey: RJYBNLONKQVLQC-DYJPISJPSA-N
• XLogP: 5.95
• TPSA: 143.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.82
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3-methyl-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3-methyl-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid (CID 126664548) is [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3-methyl-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3-methyl-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3-methyl-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid is CC1CC[C@@H]2CN([C@@H](CCc3c(F)cccc3NC(=O)[C@@H](NC(=O)O)[C@@H](c3ccc(F)cc3)C3C[C@@H](C)O[C@@H](C)C3)CN2)S1(O)O.

What is the InChIKey of [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3-methyl-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid?

The InChIKey is RJYBNLONKQVLQC-DYJPISJPSA-N. The full InChI is InChI=1S/C33H46F2N4O6S/c1-19-15-23(16-20(2)45-19)30(22-8-10-24(34)11-9-22)31(38-33(41)42)32(40)37-29-6-4-5-28(35)27(29)14-13-26-17-36-25-12-7-21(3)46(43,44)39(26)18-25/h4-6,8-11,19-21,23,25-26,30-31,36,38,43-44H,7,12-18H2,1-3H3,(H,37,40)(H,41,42)/t19-,20+,21?,23?,25-,26+,30+,31+/m1/s1.

What are the key properties of [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3-methyl-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid?

[(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3-methyl-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 664.82 g/mol, XLogP of 5.95, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3-methyl-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 126664548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).