tert-butyl N-[(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-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

C29H34F5N5O5S — CID 145257601

About tert-butyl N-[(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-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-[(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-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 145257601) has the molecular formula C29H34F5N5O5S and a molecular weight of 659.68 g/mol. Its IUPAC name is tert-butyl N-[(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-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-[(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-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: 145257601
• Molecular Formula: C29H34F5N5O5S
• Molecular Weight: 659.68 g/mol
• Exact Mass: 659.22
• IUPAC Name: tert-butyl N-[(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-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: CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(NC(=O)c3ccc(OCC(F)(F)C(F)F)cn3)ccc2F)C2CCN=S2(=O)C1(C)C
• InChI: InChI=1S/C29H34F5N5O5S/c1-26(2,3)44-25(41)38-24-27(4,5)45(42)21(11-12-36-45)28(6,39-24)18-13-16(7-9-19(18)30)37-22(40)20-10-8-17(14-35-20)43-15-29(33,34)23(31)32/h7-10,13-14,21,23H,11-12,15H2,1-6H3,(H,37,40)(H,38,39,41)/t21?,28-,45?/m1/s1
• InChIKey: ZLAXBYKPFJQBJL-VROOIJPSSA-N
• XLogP: 5.92
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.68
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-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-[(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-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 145257601) is tert-butyl N-[(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-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-[(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-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-[(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-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 CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(NC(=O)c3ccc(OCC(F)(F)C(F)F)cn3)ccc2F)C2CCN=S2(=O)C1(C)C.

What is the InChIKey of tert-butyl N-[(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-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 ZLAXBYKPFJQBJL-VROOIJPSSA-N. The full InChI is InChI=1S/C29H34F5N5O5S/c1-26(2,3)44-25(41)38-24-27(4,5)45(42)21(11-12-36-45)28(6,39-24)18-13-16(7-9-19(18)30)37-22(40)20-10-8-17(14-35-20)43-15-29(33,34)23(31)32/h7-10,13-14,21,23H,11-12,15H2,1-6H3,(H,37,40)(H,38,39,41)/t21?,28-,45?/m1/s1.

What are the key properties of tert-butyl N-[(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-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-[(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-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 659.68 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-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 145257601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).