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

C31H42F2N4O5S — CID 126664290

IUPAC[(2S)-1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)N[C@H](C(=O)N[C@H]1CCCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(O)(O)N1C2)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H42F2N4O5S/c32-23-12-7-21(8-13-23)28(22-9-14-24(33)15-10-22)29(36-31(39)40)30(38)35-27-6-2-1-4-20(27)11-16-26-18-34-25-5-3-17-43(41,42)37(26)19-25/h7-10,12-15,20,25-29,34,36,41-42H,1-6,11,16-19H2,(H,35,38)(H,39,40)/t20-,25-,26+,27+,29+/m1/s1
InChIKeyIATJIHKLRZTJBP-GXXPTHJVSA-N
MW620.76 g/mol
LogP5.29
Rot. Bonds9

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

[(2S)-1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid (PubChem CID 126664290) has the molecular formula C31H42F2N4O5S and a molecular weight of 620.76 g/mol. Its IUPAC name is [(2S)-1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid
PubChem CID126664290
Molecular FormulaC31H42F2N4O5S
Molecular Weight620.76 g/mol
Exact Mass620.28
IUPAC Name[(2S)-1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)N[C@H](C(=O)N[C@H]1CCCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(O)(O)N1C2)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H42F2N4O5S/c32-23-12-7-21(8-13-23)28(22-9-14-24(33)15-10-22)29(36-31(39)40)30(38)35-27-6-2-1-4-20(27)11-16-26-18-34-25-5-3-17-43(41,42)37(26)19-25/h7-10,12-15,20,25-29,34,36,41-42H,1-6,11,16-19H2,(H,35,38)(H,39,40)/t20-,25-,26+,27+,29+/m1/s1
InChIKeyIATJIHKLRZTJBP-GXXPTHJVSA-N
XLogP5.29
TPSA134.16 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.76
LogP ≤ 55.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid (CID 126664290) is [(2S)-1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid is O=C(O)N[C@H](C(=O)N[C@H]1CCCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(O)(O)N1C2)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is IATJIHKLRZTJBP-GXXPTHJVSA-N. The full InChI is InChI=1S/C31H42F2N4O5S/c32-23-12-7-21(8-13-23)28(22-9-14-24(33)15-10-22)29(36-31(39)40)30(38)35-27-6-2-1-4-20(27)11-16-26-18-34-25-5-3-17-43(41,42)37(26)19-25/h7-10,12-15,20,25-29,34,36,41-42H,1-6,11,16-19H2,(H,35,38)(H,39,40)/t20-,25-,26+,27+,29+/m1/s1.
What are the key properties of [(2S)-1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid?
[(2S)-1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 620.76 g/mol, XLogP of 5.29, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 126664290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).