[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid

C30H38ClF2N5O5S — CID 126664298

About [(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid

[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid (PubChem CID 126664298) has the molecular formula C30H38ClF2N5O5S and a molecular weight of 654.18 g/mol. Its IUPAC name is [(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid
• PubChem CID: 126664298
• Molecular Formula: C30H38ClF2N5O5S
• Molecular Weight: 654.18 g/mol
• Exact Mass: 653.23
• IUPAC Name: [(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid
• SMILES: 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@H](c1cncc(F)c1)c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C30H38ClF2N5O5S/c31-24-10-8-19(13-25(24)33)27(20-12-21(32)15-34-14-20)28(37-30(40)41)29(39)36-26-6-2-1-4-18(26)7-9-23-16-35-22-5-3-11-44(42,43)38(23)17-22/h8,10,12-15,18,22-23,26-28,35,37H,1-7,9,11,16-17H2,(H,36,39)(H,40,41)/t18-,22-,23+,26+,27+,28+/m1/s1
• InChIKey: XEANQHHKSOIXPG-PSTMTFALSA-N
• XLogP: 4.00
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.18
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid?

The IUPAC name of [(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid (CID 126664298) is [(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-1-(5-fluoro-3-pyridinyl)-3-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@H](c1cncc(F)c1)c1ccc(Cl)c(F)c1.

What is the InChIKey of [(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid?

The InChIKey is XEANQHHKSOIXPG-PSTMTFALSA-N. The full InChI is InChI=1S/C30H38ClF2N5O5S/c31-24-10-8-19(13-25(24)33)27(20-12-21(32)15-34-14-20)28(37-30(40)41)29(39)36-26-6-2-1-4-18(26)7-9-23-16-35-22-5-3-11-44(42,43)38(23)17-22/h8,10,12-15,18,22-23,26-28,35,37H,1-7,9,11,16-17H2,(H,36,39)(H,40,41)/t18-,22-,23+,26+,27+,28+/m1/s1.

What are the key properties of [(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid?

[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid has a molecular weight of 654.18 g/mol, XLogP of 4.00, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 126664298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).