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

C32H43F3N4O6S — CID 118366906

IUPAC[(2R,3R)-1-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,4-difluoroanilino]-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid
SMILESCC1(C)CC([C@H](c2ccc(F)cc2)[C@@H](NC(=O)O)C(=O)Nc2ccc(F)c(F)c2CCC2CNC3CCCS(O)(O)N2C3)CCO1
InChIInChI=1S/C32H43F3N4O6S/c1-32(2)16-20(13-14-45-32)27(19-5-7-21(33)8-6-19)29(38-31(41)42)30(40)37-26-12-11-25(34)28(35)24(26)10-9-23-17-36-22-4-3-15-46(43,44)39(23)18-22/h5-8,11-12,20,22-23,27,29,36,38,43-44H,3-4,9-10,13-18H2,1-2H3,(H,37,40)(H,41,42)/t20?,22?,23?,27-,29+/m0/s1
InChIKeyXGJIARVLUZOUCS-VTMVTVODSA-N
MW668.78 g/mol
LogP5.70
Rot. Bonds9

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

[(2R,3R)-1-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,4-difluoroanilino]-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid (PubChem CID 118366906) has the molecular formula C32H43F3N4O6S and a molecular weight of 668.78 g/mol. Its IUPAC name is [(2R,3R)-1-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,4-difluoroanilino]-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R,3R)-1-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,4-difluoroanilino]-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid
PubChem CID118366906
Molecular FormulaC32H43F3N4O6S
Molecular Weight668.78 g/mol
Exact Mass668.29
IUPAC Name[(2R,3R)-1-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,4-difluoroanilino]-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid
SMILESCC1(C)CC([C@H](c2ccc(F)cc2)[C@@H](NC(=O)O)C(=O)Nc2ccc(F)c(F)c2CCC2CNC3CCCS(O)(O)N2C3)CCO1
InChIInChI=1S/C32H43F3N4O6S/c1-32(2)16-20(13-14-45-32)27(19-5-7-21(33)8-6-19)29(38-31(41)42)30(40)37-26-12-11-25(34)28(35)24(26)10-9-23-17-36-22-4-3-15-46(43,44)39(23)18-22/h5-8,11-12,20,22-23,27,29,36,38,43-44H,3-4,9-10,13-18H2,1-2H3,(H,37,40)(H,41,42)/t20?,22?,23?,27-,29+/m0/s1
InChIKeyXGJIARVLUZOUCS-VTMVTVODSA-N
XLogP5.70
TPSA143.39 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.78
LogP ≤ 55.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze [(2R,3R)-1-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,4-difluoroanilino]-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid with MolForge

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Related Compounds

CID 86578241
CID 86578241
CID 86578272
CID 86578272
CID 117852861
CID 117852861
CID 117852872
CID 117852872
CID 117852879
CID 117852879
CID 117852972
CID 117852972
CID 117852975
CID 117852975
CID 117853000
CID 117853000
CID 117853007
CID 117853007
CID 117853048
CID 117853048
CID 117853054
CID 117853054
CID 117853055
CID 117853055

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,4-difluoroanilino]-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2R,3R)-1-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,4-difluoroanilino]-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid (CID 118366906) is [(2R,3R)-1-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,4-difluoroanilino]-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2R,3R)-1-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,4-difluoroanilino]-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2R,3R)-1-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,4-difluoroanilino]-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid is CC1(C)CC([C@H](c2ccc(F)cc2)[C@@H](NC(=O)O)C(=O)Nc2ccc(F)c(F)c2CCC2CNC3CCCS(O)(O)N2C3)CCO1.
What is the InChIKey of [(2R,3R)-1-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,4-difluoroanilino]-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is XGJIARVLUZOUCS-VTMVTVODSA-N. The full InChI is InChI=1S/C32H43F3N4O6S/c1-32(2)16-20(13-14-45-32)27(19-5-7-21(33)8-6-19)29(38-31(41)42)30(40)37-26-12-11-25(34)28(35)24(26)10-9-23-17-36-22-4-3-15-46(43,44)39(23)18-22/h5-8,11-12,20,22-23,27,29,36,38,43-44H,3-4,9-10,13-18H2,1-2H3,(H,37,40)(H,41,42)/t20?,22?,23?,27-,29+/m0/s1.
What are the key properties of [(2R,3R)-1-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,4-difluoroanilino]-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid?
[(2R,3R)-1-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,4-difluoroanilino]-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 668.78 g/mol, XLogP of 5.70, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,4-difluoroanilino]-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 118366906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).