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

C22H33F2N5O5 — CID 11352216

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

N-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide (PubChem CID 11352216) has the molecular formula C22H33F2N5O5 and a molecular weight of 485.53 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide
• PubChem CID: 11352216
• Molecular Formula: C22H33F2N5O5
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.24
• IUPAC Name: N-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide
• SMILES: CCCC(F)(F)C[C@H](NC(=O)N1CCCOCC1)C(=O)N[C@@H](CC)C(=O)c1nc(C2CC2)no1
• 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)20-27-18(28-34-20)14-6-7-14/h14-16H,3-13H2,1-2H3,(H,25,31)(H,26,32)/t15-,16-/m0/s1
• InChIKey: BNKZGIBANMBHJO-HOTGVXAUSA-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-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide (CID 11352216) is N-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-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-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide is CCCC(F)(F)C[C@H](NC(=O)N1CCCOCC1)C(=O)N[C@@H](CC)C(=O)c1nc(C2CC2)no1.

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

The InChIKey is BNKZGIBANMBHJO-HOTGVXAUSA-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)20-27-18(28-34-20)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-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide?

N-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-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-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 11352216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).