tert-butyl N-[(1R,5R,6S)-5-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate

C27H34FN5O5S — CID 126584190

About tert-butyl N-[(1R,5R,6S)-5-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate

tert-butyl N-[(1R,5R,6S)-5-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate (PubChem CID 126584190) has the molecular formula C27H34FN5O5S and a molecular weight of 559.66 g/mol. Its IUPAC name is tert-butyl N-[(1R,5R,6S)-5-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,5R,6S)-5-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate
• PubChem CID: 126584190
• Molecular Formula: C27H34FN5O5S
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.23
• IUPAC Name: tert-butyl N-[(1R,5R,6S)-5-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate
• SMILES: COc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(NC(=O)OC(C)(C)C)C(C)(C)[S@@]4(=O)=NCC[C@@H]34)c2)nc1
• InChI: InChI=1S/C27H34FN5O5S/c1-25(2,3)38-24(35)32-23-26(4,5)39(36)21(12-13-30-39)27(6,33-23)18-14-16(8-10-19(18)28)31-22(34)20-11-9-17(37-7)15-29-20/h8-11,14-15,21H,12-13H2,1-7H3,(H,31,34)(H,32,33,35)/t21-,27+,39+/m0/s1
• InChIKey: LQQMBNGHHAXBKB-ZTWAPQPXSA-N
• XLogP: 4.65
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,5R,6S)-5-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(1R,5R,6S)-5-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate (CID 126584190) is tert-butyl N-[(1R,5R,6S)-5-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,5R,6S)-5-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,5R,6S)-5-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate is COc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(NC(=O)OC(C)(C)C)C(C)(C)[S@@]4(=O)=NCC[C@@H]34)c2)nc1.

What is the InChIKey of tert-butyl N-[(1R,5R,6S)-5-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate?

The InChIKey is LQQMBNGHHAXBKB-ZTWAPQPXSA-N. The full InChI is InChI=1S/C27H34FN5O5S/c1-25(2,3)38-24(35)32-23-26(4,5)39(36)21(12-13-30-39)27(6,33-23)18-14-16(8-10-19(18)28)31-22(34)20-11-9-17(37-7)15-29-20/h8-11,14-15,21H,12-13H2,1-7H3,(H,31,34)(H,32,33,35)/t21-,27+,39+/m0/s1.

What are the key properties of tert-butyl N-[(1R,5R,6S)-5-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate?

tert-butyl N-[(1R,5R,6S)-5-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate has a molecular weight of 559.66 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,5R,6S)-5-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate is sourced from PubChem (CID 126584190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).