[(2S,3R)-1-[2-[2-[(6R)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-5-methyl-1-oxohexan-2-yl]carbamic acid

C29H40F2N4O5S — CID 126664466

About [(2S,3R)-1-[2-[2-[(6R)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-5-methyl-1-oxohexan-2-yl]carbamic acid

[(2S,3R)-1-[2-[2-[(6R)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-5-methyl-1-oxohexan-2-yl]carbamic acid (PubChem CID 126664466) has the molecular formula C29H40F2N4O5S and a molecular weight of 594.73 g/mol. Its IUPAC name is [(2S,3R)-1-[2-[2-[(6R)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-5-methyl-1-oxohexan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-1-[2-[2-[(6R)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-5-methyl-1-oxohexan-2-yl]carbamic acid
• PubChem CID: 126664466
• Molecular Formula: C29H40F2N4O5S
• Molecular Weight: 594.73 g/mol
• Exact Mass: 594.27
• IUPAC Name: [(2S,3R)-1-[2-[2-[(6R)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-5-methyl-1-oxohexan-2-yl]carbamic acid
• SMILES: CC(C)C[C@H](c1ccc(F)cc1)[C@H](NC(=O)O)C(=O)Nc1cccc(F)c1CCC1CN[C@@H]2CCCS(O)(O)N1C2
• InChI: InChI=1S/C29H40F2N4O5S/c1-18(2)15-24(19-8-10-20(30)11-9-19)27(34-29(37)38)28(36)33-26-7-3-6-25(31)23(26)13-12-22-16-32-21-5-4-14-41(39,40)35(22)17-21/h3,6-11,18,21-22,24,27,32,34,39-40H,4-5,12-17H2,1-2H3,(H,33,36)(H,37,38)/t21-,22?,24-,27+/m1/s1
• InChIKey: ISZFEOZCHAJOOD-LGYSPFPOSA-N
• XLogP: 5.40
• TPSA: 134.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[2-[2-[(6R)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-5-methyl-1-oxohexan-2-yl]carbamic acid?

The IUPAC name of [(2S,3R)-1-[2-[2-[(6R)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-5-methyl-1-oxohexan-2-yl]carbamic acid (CID 126664466) is [(2S,3R)-1-[2-[2-[(6R)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-5-methyl-1-oxohexan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3R)-1-[2-[2-[(6R)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-5-methyl-1-oxohexan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3R)-1-[2-[2-[(6R)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-5-methyl-1-oxohexan-2-yl]carbamic acid is CC(C)C[C@H](c1ccc(F)cc1)[C@H](NC(=O)O)C(=O)Nc1cccc(F)c1CCC1CN[C@@H]2CCCS(O)(O)N1C2.

What is the InChIKey of [(2S,3R)-1-[2-[2-[(6R)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-5-methyl-1-oxohexan-2-yl]carbamic acid?

The InChIKey is ISZFEOZCHAJOOD-LGYSPFPOSA-N. The full InChI is InChI=1S/C29H40F2N4O5S/c1-18(2)15-24(19-8-10-20(30)11-9-19)27(34-29(37)38)28(36)33-26-7-3-6-25(31)23(26)13-12-22-16-32-21-5-4-14-41(39,40)35(22)17-21/h3,6-11,18,21-22,24,27,32,34,39-40H,4-5,12-17H2,1-2H3,(H,33,36)(H,37,38)/t21-,22?,24-,27+/m1/s1.

What are the key properties of [(2S,3R)-1-[2-[2-[(6R)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-5-methyl-1-oxohexan-2-yl]carbamic acid?

[(2S,3R)-1-[2-[2-[(6R)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-5-methyl-1-oxohexan-2-yl]carbamic acid has a molecular weight of 594.73 g/mol, XLogP of 5.40, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-1-[2-[2-[(6R)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-5-methyl-1-oxohexan-2-yl]carbamic acid is sourced from PubChem (CID 126664466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).