[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-methylcarbamic acid

C34H44F4N4O6S — CID 138540840

IUPAC[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-methylcarbamic acid
SMILESC[C@@H]1CC([C@H](c2ccc(F)cc2)[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)N(C)C(=O)O)C[C@H](C)O1
InChIInChI=1S/C34H44F4N4O6S/c1-20-16-23(17-21(2)48-20)30(22-9-11-24(35)12-10-22)31(41(3)33(44)45)32(43)40-29-8-4-7-28(34(36,37)38)27(29)14-13-26-18-39-25-6-5-15-49(46,47)42(26)19-25/h4,7-12,20-21,23,25-26,30-31,39H,5-6,13-19H2,1-3H3,(H,40,43)(H,44,45)/t20-,21+,23?,25-,26+,30+,31+/m1/s1
InChIKeyRGHNEPRCNNNFIZ-CSLZPBEJSA-N
MW712.81 g/mol
LogP5.45
Rot. Bonds9

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

[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 138540840) has the molecular formula C34H44F4N4O6S and a molecular weight of 712.81 g/mol. Its IUPAC name is [(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-methylcarbamic acid
PubChem CID138540840
Molecular FormulaC34H44F4N4O6S
Molecular Weight712.81 g/mol
Exact Mass712.29
IUPAC Name[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-methylcarbamic acid
SMILESC[C@@H]1CC([C@H](c2ccc(F)cc2)[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)N(C)C(=O)O)C[C@H](C)O1
InChIInChI=1S/C34H44F4N4O6S/c1-20-16-23(17-21(2)48-20)30(22-9-11-24(35)12-10-22)31(41(3)33(44)45)32(43)40-29-8-4-7-28(34(36,37)38)27(29)14-13-26-18-39-25-6-5-15-49(46,47)42(26)19-25/h4,7-12,20-21,23,25-26,30-31,39H,5-6,13-19H2,1-3H3,(H,40,43)(H,44,45)/t20-,21+,23?,25-,26+,30+,31+/m1/s1
InChIKeyRGHNEPRCNNNFIZ-CSLZPBEJSA-N
XLogP5.45
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.81
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-methylcarbamic acid?
The IUPAC name of [(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-methylcarbamic acid (CID 138540840) is [(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-methylcarbamic acid is C[C@@H]1CC([C@H](c2ccc(F)cc2)[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)N(C)C(=O)O)C[C@H](C)O1.
What is the InChIKey of [(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-methylcarbamic acid?
The InChIKey is RGHNEPRCNNNFIZ-CSLZPBEJSA-N. The full InChI is InChI=1S/C34H44F4N4O6S/c1-20-16-23(17-21(2)48-20)30(22-9-11-24(35)12-10-22)31(41(3)33(44)45)32(43)40-29-8-4-7-28(34(36,37)38)27(29)14-13-26-18-39-25-6-5-15-49(46,47)42(26)19-25/h4,7-12,20-21,23,25-26,30-31,39H,5-6,13-19H2,1-3H3,(H,40,43)(H,44,45)/t20-,21+,23?,25-,26+,30+,31+/m1/s1.
What are the key properties of [(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-methylcarbamic acid?
[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 712.81 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 138540840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).