[(2R,3R)-1-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-5-fluoroanilino]-3-(2,6-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid

C32H44F2N4O6S — CID 118366864

IUPAC[(2R,3R)-1-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-5-fluoroanilino]-3-(2,6-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid
SMILESCC1CC([C@H](c2ccc(F)cc2)[C@@H](NC(=O)O)C(=O)Nc2cc(F)ccc2CCC2CNC3CCCS(O)(O)N2C3)CC(C)O1
InChIInChI=1S/C32H44F2N4O6S/c1-19-14-23(15-20(2)44-19)29(22-6-9-24(33)10-7-22)30(37-32(40)41)31(39)36-28-16-25(34)11-5-21(28)8-12-27-17-35-26-4-3-13-45(42,43)38(27)18-26/h5-7,9-11,16,19-20,23,26-27,29-30,35,37,42-43H,3-4,8,12-15,17-18H2,1-2H3,(H,36,39)(H,40,41)/t19?,20?,23?,26?,27?,29-,30+/m0/s1
InChIKeyKAPHGSWNIPXNTM-SEISDPOWSA-N
MW650.79 g/mol
LogP5.56
Rot. Bonds9

About [(2R,3R)-1-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-5-fluoroanilino]-3-(2,6-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]-5-fluoroanilino]-3-(2,6-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid (PubChem CID 118366864) has the molecular formula C32H44F2N4O6S and a molecular weight of 650.79 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]-5-fluoroanilino]-3-(2,6-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]-5-fluoroanilino]-3-(2,6-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid
PubChem CID118366864
Molecular FormulaC32H44F2N4O6S
Molecular Weight650.79 g/mol
Exact Mass650.29
IUPAC Name[(2R,3R)-1-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-5-fluoroanilino]-3-(2,6-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid
SMILESCC1CC([C@H](c2ccc(F)cc2)[C@@H](NC(=O)O)C(=O)Nc2cc(F)ccc2CCC2CNC3CCCS(O)(O)N2C3)CC(C)O1
InChIInChI=1S/C32H44F2N4O6S/c1-19-14-23(15-20(2)44-19)29(22-6-9-24(33)10-7-22)30(37-32(40)41)31(39)36-28-16-25(34)11-5-21(28)8-12-27-17-35-26-4-3-13-45(42,43)38(27)18-26/h5-7,9-11,16,19-20,23,26-27,29-30,35,37,42-43H,3-4,8,12-15,17-18H2,1-2H3,(H,36,39)(H,40,41)/t19?,20?,23?,26?,27?,29-,30+/m0/s1
InChIKeyKAPHGSWNIPXNTM-SEISDPOWSA-N
XLogP5.56
TPSA143.39 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.79
LogP ≤ 55.56
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]-5-fluoroanilino]-3-(2,6-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-5-fluoroanilino]-3-(2,6-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]-5-fluoroanilino]-3-(2,6-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid (CID 118366864) is [(2R,3R)-1-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-5-fluoroanilino]-3-(2,6-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]-5-fluoroanilino]-3-(2,6-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]-5-fluoroanilino]-3-(2,6-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid is CC1CC([C@H](c2ccc(F)cc2)[C@@H](NC(=O)O)C(=O)Nc2cc(F)ccc2CCC2CNC3CCCS(O)(O)N2C3)CC(C)O1.
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]-5-fluoroanilino]-3-(2,6-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is KAPHGSWNIPXNTM-SEISDPOWSA-N. The full InChI is InChI=1S/C32H44F2N4O6S/c1-19-14-23(15-20(2)44-19)29(22-6-9-24(33)10-7-22)30(37-32(40)41)31(39)36-28-16-25(34)11-5-21(28)8-12-27-17-35-26-4-3-13-45(42,43)38(27)18-26/h5-7,9-11,16,19-20,23,26-27,29-30,35,37,42-43H,3-4,8,12-15,17-18H2,1-2H3,(H,36,39)(H,40,41)/t19?,20?,23?,26?,27?,29-,30+/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]-5-fluoroanilino]-3-(2,6-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]-5-fluoroanilino]-3-(2,6-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 650.79 g/mol, XLogP of 5.56, 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]-5-fluoroanilino]-3-(2,6-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 118366864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).