[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid

C30H33ClF3N5O5S — CID 126664437

About [(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid

[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid (PubChem CID 126664437) has the molecular formula C30H33ClF3N5O5S and a molecular weight of 668.14 g/mol. Its IUPAC name is [(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid
• PubChem CID: 126664437
• Molecular Formula: C30H33ClF3N5O5S
• Molecular Weight: 668.14 g/mol
• Exact Mass: 667.18
• IUPAC Name: [(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid
• SMILES: O=C(O)N[C@H](C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(O)(O)N1C2)[C@H](c1cncc(F)c1)c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C30H33ClF3N5O5S/c31-23-9-6-17(12-25(23)34)27(18-11-19(32)14-35-13-18)28(38-30(41)42)29(40)37-26-5-1-4-24(33)22(26)8-7-21-15-36-20-3-2-10-45(43,44)39(21)16-20/h1,4-6,9,11-14,20-21,27-28,36,38,43-44H,2-3,7-8,10,15-16H2,(H,37,40)(H,41,42)/t20?,21?,27-,28-/m0/s1
• InChIKey: PYHVLPXIQKADPQ-CWWNYQFUSA-N
• XLogP: 5.59
• TPSA: 147.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.14
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid?

The IUPAC name of [(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid (CID 126664437) is [(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-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-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid is O=C(O)N[C@H](C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(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-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid?

The InChIKey is PYHVLPXIQKADPQ-CWWNYQFUSA-N. The full InChI is InChI=1S/C30H33ClF3N5O5S/c31-23-9-6-17(12-25(23)34)27(18-11-19(32)14-35-13-18)28(38-30(41)42)29(40)37-26-5-1-4-24(33)22(26)8-7-21-15-36-20-3-2-10-45(43,44)39(21)16-20/h1,4-6,9,11-14,20-21,27-28,36,38,43-44H,2-3,7-8,10,15-16H2,(H,37,40)(H,41,42)/t20?,21?,27-,28-/m0/s1.

What are the key properties of [(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid?

[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid has a molecular weight of 668.14 g/mol, XLogP of 5.59, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 126664437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).