N-[1-[[(2S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide

C22H33F2N5O5 — CID 11386185

About N-[1-[[(2S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide

N-[1-[[(2S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide (PubChem CID 11386185) has the molecular formula C22H33F2N5O5 and a molecular weight of 485.53 g/mol. Its IUPAC name is N-[1-[[(2S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(2S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide
• PubChem CID: 11386185
• Molecular Formula: C22H33F2N5O5
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.24
• IUPAC Name: N-[1-[[(2S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide
• SMILES: CCCC(F)(F)CC(NC(=O)N1CCCOCC1)C(=O)N[C@@H](CC)C(=O)c1noc(C2CC2)n1
• InChI: InChI=1S/C22H33F2N5O5/c1-3-8-22(23,24)13-16(26-21(32)29-9-5-11-33-12-10-29)19(31)25-15(4-2)17(30)18-27-20(34-28-18)14-6-7-14/h14-16H,3-13H2,1-2H3,(H,25,31)(H,26,32)/t15-,16?/m0/s1
• InChIKey: BVEXSNORUAPMOK-VYRBHSGPSA-N
• XLogP: 2.65
• TPSA: 126.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide?

The IUPAC name of N-[1-[[(2S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide (CID 11386185) is N-[1-[[(2S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide.

What is the SMILES notation for N-[1-[[(2S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide?

The canonical SMILES for N-[1-[[(2S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide is CCCC(F)(F)CC(NC(=O)N1CCCOCC1)C(=O)N[C@@H](CC)C(=O)c1noc(C2CC2)n1.

What is the InChIKey of N-[1-[[(2S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide?

The InChIKey is BVEXSNORUAPMOK-VYRBHSGPSA-N. The full InChI is InChI=1S/C22H33F2N5O5/c1-3-8-22(23,24)13-16(26-21(32)29-9-5-11-33-12-10-29)19(31)25-15(4-2)17(30)18-27-20(34-28-18)14-6-7-14/h14-16H,3-13H2,1-2H3,(H,25,31)(H,26,32)/t15-,16?/m0/s1.

What are the key properties of N-[1-[[(2S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide?

N-[1-[[(2S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide has a molecular weight of 485.53 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 11386185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).