[(2S,3R)-3-(4-chlorophenyl)-1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-5-(oxan-2-yl)-1-oxopentan-2-yl]carbamic acid

C32H42ClFN4O6S — CID 126664315

About [(2S,3R)-3-(4-chlorophenyl)-1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-5-(oxan-2-yl)-1-oxopentan-2-yl]carbamic acid

[(2S,3R)-3-(4-chlorophenyl)-1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-5-(oxan-2-yl)-1-oxopentan-2-yl]carbamic acid (PubChem CID 126664315) has the molecular formula C32H42ClFN4O6S and a molecular weight of 665.23 g/mol. Its IUPAC name is [(2S,3R)-3-(4-chlorophenyl)-1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-5-(oxan-2-yl)-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-3-(4-chlorophenyl)-1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-5-(oxan-2-yl)-1-oxopentan-2-yl]carbamic acid
• PubChem CID: 126664315
• Molecular Formula: C32H42ClFN4O6S
• Molecular Weight: 665.23 g/mol
• Exact Mass: 664.25
• IUPAC Name: [(2S,3R)-3-(4-chlorophenyl)-1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-5-(oxan-2-yl)-1-oxopentan-2-yl]carbamic acid
• SMILES: O=C(O)N[C@H](C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)[C@H](CCC1CCCCO1)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H42ClFN4O6S/c33-22-11-9-21(10-12-22)26(16-14-25-6-1-2-17-44-25)30(37-32(40)41)31(39)36-29-8-3-7-28(34)27(29)15-13-24-19-35-23-5-4-18-45(42,43)38(24)20-23/h3,7-12,23-26,30,35,37H,1-2,4-6,13-20H2,(H,36,39)(H,40,41)/t23?,24?,25?,26-,30+/m1/s1
• InChIKey: MPKGYWTWBVOGCN-FOLWXAORSA-N
• XLogP: 4.89
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.23
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(4-chlorophenyl)-1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-5-(oxan-2-yl)-1-oxopentan-2-yl]carbamic acid?

The IUPAC name of [(2S,3R)-3-(4-chlorophenyl)-1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-5-(oxan-2-yl)-1-oxopentan-2-yl]carbamic acid (CID 126664315) is [(2S,3R)-3-(4-chlorophenyl)-1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-5-(oxan-2-yl)-1-oxopentan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3R)-3-(4-chlorophenyl)-1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-5-(oxan-2-yl)-1-oxopentan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3R)-3-(4-chlorophenyl)-1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-5-(oxan-2-yl)-1-oxopentan-2-yl]carbamic acid is O=C(O)N[C@H](C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)[C@H](CCC1CCCCO1)c1ccc(Cl)cc1.

What is the InChIKey of [(2S,3R)-3-(4-chlorophenyl)-1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-5-(oxan-2-yl)-1-oxopentan-2-yl]carbamic acid?

The InChIKey is MPKGYWTWBVOGCN-FOLWXAORSA-N. The full InChI is InChI=1S/C32H42ClFN4O6S/c33-22-11-9-21(10-12-22)26(16-14-25-6-1-2-17-44-25)30(37-32(40)41)31(39)36-29-8-3-7-28(34)27(29)15-13-24-19-35-23-5-4-18-45(42,43)38(24)20-23/h3,7-12,23-26,30,35,37H,1-2,4-6,13-20H2,(H,36,39)(H,40,41)/t23?,24?,25?,26-,30+/m1/s1.

What are the key properties of [(2S,3R)-3-(4-chlorophenyl)-1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-5-(oxan-2-yl)-1-oxopentan-2-yl]carbamic acid?

[(2S,3R)-3-(4-chlorophenyl)-1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-5-(oxan-2-yl)-1-oxopentan-2-yl]carbamic acid has a molecular weight of 665.23 g/mol, XLogP of 4.89, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-(4-chlorophenyl)-1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-5-(oxan-2-yl)-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 126664315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).