N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide

C32H42N4O4 — CID 68707162

About N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide

N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide (PubChem CID 68707162) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• PubChem CID: 68707162
• Molecular Formula: C32H42N4O4
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.32
• IUPAC Name: N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• SMILES: Cc1cc(CC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)on1
• InChI: InChI=1S/C32H42N4O4/c1-21-13-24(40-36-21)16-29(38)35-26(15-22-9-6-5-7-10-22)28(37)20-33-27-18-32(11-8-12-32)39-30-25(27)14-23(19-34-30)17-31(2,3)4/h5-7,9-10,13-14,19,26-28,33,37H,8,11-12,15-18,20H2,1-4H3,(H,35,38)/t26-,27-,28-/m0/s1
• InChIKey: CSKPRONIDMGAKP-KCHLEUMXSA-N
• XLogP: 4.63
• TPSA: 109.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?

The IUPAC name of N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide (CID 68707162) is N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide.

What is the SMILES notation for N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?

The canonical SMILES for N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide is Cc1cc(CC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)on1.

What is the InChIKey of N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?

The InChIKey is CSKPRONIDMGAKP-KCHLEUMXSA-N. The full InChI is InChI=1S/C32H42N4O4/c1-21-13-24(40-36-21)16-29(38)35-26(15-22-9-6-5-7-10-22)28(37)20-33-27-18-32(11-8-12-32)39-30-25(27)14-23(19-34-30)17-31(2,3)4/h5-7,9-10,13-14,19,26-28,33,37H,8,11-12,15-18,20H2,1-4H3,(H,35,38)/t26-,27-,28-/m0/s1.

What are the key properties of N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?

N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide has a molecular weight of 546.71 g/mol, XLogP of 4.63, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide is sourced from PubChem (CID 68707162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).