N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-methoxyspiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide

C29H40FN3O4 — CID 68692499

About N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-methoxyspiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-methoxyspiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 68692499) has the molecular formula C29H40FN3O4 and a molecular weight of 513.65 g/mol. Its IUPAC name is N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-methoxyspiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-methoxyspiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 68692499
• Molecular Formula: C29H40FN3O4
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.30
• IUPAC Name: N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-methoxyspiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
• SMILES: COc1nc(CC(C)(C)C)cc2c1OC1(CCC1)C[C@@H]2NC[C@H](O)[C@H](Cc1ccc(F)cc1)NC(C)=O
• InChI: InChI=1S/C29H40FN3O4/c1-18(34)32-23(13-19-7-9-20(30)10-8-19)25(35)17-31-24-16-29(11-6-12-29)37-26-22(24)14-21(15-28(2,3)4)33-27(26)36-5/h7-10,14,23-25,31,35H,6,11-13,15-17H2,1-5H3,(H,32,34)/t23-,24-,25-/m0/s1
• InChIKey: OIHUUPCETPAXPM-SDHOMARFSA-N
• XLogP: 4.26
• TPSA: 92.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-methoxyspiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-methoxyspiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 68692499) is N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-methoxyspiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-methoxyspiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-methoxyspiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide is COc1nc(CC(C)(C)C)cc2c1OC1(CCC1)C[C@@H]2NC[C@H](O)[C@H](Cc1ccc(F)cc1)NC(C)=O.

What is the InChIKey of N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-methoxyspiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The InChIKey is OIHUUPCETPAXPM-SDHOMARFSA-N. The full InChI is InChI=1S/C29H40FN3O4/c1-18(34)32-23(13-19-7-9-20(30)10-8-19)25(35)17-31-24-16-29(11-6-12-29)37-26-22(24)14-21(15-28(2,3)4)33-27(26)36-5/h7-10,14,23-25,31,35H,6,11-13,15-17H2,1-5H3,(H,32,34)/t23-,24-,25-/m0/s1.

What are the key properties of N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-methoxyspiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide?

N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-methoxyspiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 513.65 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-methoxyspiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 68692499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).