[(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3,3-dimethyl-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

C34H48F2N4O6S — CID 126664565

IUPAC[(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3,3-dimethyl-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
SMILESC[C@@H]1CC([C@H](c2ccc(F)cc2)[C@H](NC(=O)O)C(=O)Nc2cccc(F)c2CC[C@H]2CN[C@@H]3CCC(C)(C)S(O)(O)N2C3)C[C@H](C)O1
InChIInChI=1S/C34H48F2N4O6S/c1-20-16-23(17-21(2)46-20)30(22-8-10-24(35)11-9-22)31(39-33(42)43)32(41)38-29-7-5-6-28(36)27(29)13-12-26-18-37-25-14-15-34(3,4)47(44,45)40(26)19-25/h5-11,20-21,23,25-26,30-31,37,39,44-45H,12-19H2,1-4H3,(H,38,41)(H,42,43)/t20-,21+,23?,25-,26+,30+,31+/m1/s1
InChIKeyXYOJDAGINWHDTI-CSLZPBEJSA-N
MW678.84 g/mol
LogP6.34
Rot. Bonds9

About [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3,3-dimethyl-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-3,3-dimethyl-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 126664565) has the molecular formula C34H48F2N4O6S and a molecular weight of 678.84 g/mol. Its IUPAC name is [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3,3-dimethyl-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-3,3-dimethyl-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 CID126664565
Molecular FormulaC34H48F2N4O6S
Molecular Weight678.84 g/mol
Exact Mass678.33
IUPAC Name[(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3,3-dimethyl-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
SMILESC[C@@H]1CC([C@H](c2ccc(F)cc2)[C@H](NC(=O)O)C(=O)Nc2cccc(F)c2CC[C@H]2CN[C@@H]3CCC(C)(C)S(O)(O)N2C3)C[C@H](C)O1
InChIInChI=1S/C34H48F2N4O6S/c1-20-16-23(17-21(2)46-20)30(22-8-10-24(35)11-9-22)31(39-33(42)43)32(41)38-29-7-5-6-28(36)27(29)13-12-26-18-37-25-14-15-34(3,4)47(44,45)40(26)19-25/h5-11,20-21,23,25-26,30-31,37,39,44-45H,12-19H2,1-4H3,(H,38,41)(H,42,43)/t20-,21+,23?,25-,26+,30+,31+/m1/s1
InChIKeyXYOJDAGINWHDTI-CSLZPBEJSA-N
XLogP6.34
TPSA143.39 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 56.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3,3-dimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3,3-dimethyl-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-3,3-dimethyl-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 126664565) is [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3,3-dimethyl-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-3,3-dimethyl-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-3,3-dimethyl-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 C[C@@H]1CC([C@H](c2ccc(F)cc2)[C@H](NC(=O)O)C(=O)Nc2cccc(F)c2CC[C@H]2CN[C@@H]3CCC(C)(C)S(O)(O)N2C3)C[C@H](C)O1.
What is the InChIKey of [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3,3-dimethyl-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 XYOJDAGINWHDTI-CSLZPBEJSA-N. The full InChI is InChI=1S/C34H48F2N4O6S/c1-20-16-23(17-21(2)46-20)30(22-8-10-24(35)11-9-22)31(39-33(42)43)32(41)38-29-7-5-6-28(36)27(29)13-12-26-18-37-25-14-15-34(3,4)47(44,45)40(26)19-25/h5-11,20-21,23,25-26,30-31,37,39,44-45H,12-19H2,1-4H3,(H,38,41)(H,42,43)/t20-,21+,23?,25-,26+,30+,31+/m1/s1.
What are the key properties of [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-3,3-dimethyl-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-3,3-dimethyl-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 678.84 g/mol, XLogP of 6.34, 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-3,3-dimethyl-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 126664565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).