N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]spiro[3,4-dihydrochromene-2,3'-oxetane]-4-yl]amino]butan-2-yl]acetamide

C27H34F2N2O5 — CID 71814855

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]spiro[3,4-dihydrochromene-2,3'-oxetane]-4-yl]amino]butan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]spiro[3,4-dihydrochromene-2,3'-oxetane]-4-yl]amino]butan-2-yl]acetamide (PubChem CID 71814855) has the molecular formula C27H34F2N2O5 and a molecular weight of 504.57 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]spiro[3,4-dihydrochromene-2,3'-oxetane]-4-yl]amino]butan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]spiro[3,4-dihydrochromene-2,3'-oxetane]-4-yl]amino]butan-2-yl]acetamide
• PubChem CID: 71814855
• Molecular Formula: C27H34F2N2O5
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.24
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]spiro[3,4-dihydrochromene-2,3'-oxetane]-4-yl]amino]butan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(COC2)Oc2ccc(OC(C)(C)C)cc21
• InChI: InChI=1S/C27H34F2N2O5/c1-16(32)31-22(9-17-7-18(28)10-19(29)8-17)24(33)13-30-23-12-27(14-34-15-27)36-25-6-5-20(11-21(23)25)35-26(2,3)4/h5-8,10-11,22-24,30,33H,9,12-15H2,1-4H3,(H,31,32)/t22-,23-,24+/m0/s1
• InChIKey: JLNCPEBVQIPBHT-KMDXXIMOSA-N
• XLogP: 3.43
• TPSA: 89.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]spiro[3,4-dihydrochromene-2,3'-oxetane]-4-yl]amino]butan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]spiro[3,4-dihydrochromene-2,3'-oxetane]-4-yl]amino]butan-2-yl]acetamide (CID 71814855) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]spiro[3,4-dihydrochromene-2,3'-oxetane]-4-yl]amino]butan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]spiro[3,4-dihydrochromene-2,3'-oxetane]-4-yl]amino]butan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]spiro[3,4-dihydrochromene-2,3'-oxetane]-4-yl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(COC2)Oc2ccc(OC(C)(C)C)cc21.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]spiro[3,4-dihydrochromene-2,3'-oxetane]-4-yl]amino]butan-2-yl]acetamide?

The InChIKey is JLNCPEBVQIPBHT-KMDXXIMOSA-N. The full InChI is InChI=1S/C27H34F2N2O5/c1-16(32)31-22(9-17-7-18(28)10-19(29)8-17)24(33)13-30-23-12-27(14-34-15-27)36-25-6-5-20(11-21(23)25)35-26(2,3)4/h5-8,10-11,22-24,30,33H,9,12-15H2,1-4H3,(H,31,32)/t22-,23-,24+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]spiro[3,4-dihydrochromene-2,3'-oxetane]-4-yl]amino]butan-2-yl]acetamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]spiro[3,4-dihydrochromene-2,3'-oxetane]-4-yl]amino]butan-2-yl]acetamide has a molecular weight of 504.57 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]spiro[3,4-dihydrochromene-2,3'-oxetane]-4-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 71814855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).