N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-[(2R)-oxolan-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide

C28H36N2O4 — CID 68696994

About N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-[(2R)-oxolan-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide

N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-[(2R)-oxolan-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide (PubChem CID 68696994) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-[(2R)-oxolan-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-[(2R)-oxolan-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide
• PubChem CID: 68696994
• Molecular Formula: C28H36N2O4
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.27
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-[(2R)-oxolan-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc([C@H]3CCCO3)cc21
• InChI: InChI=1S/C28H36N2O4/c1-19(31)30-23(15-20-7-3-2-4-8-20)25(32)18-29-24-17-28(12-6-13-28)34-27-11-10-21(16-22(24)27)26-9-5-14-33-26/h2-4,7-8,10-11,16,23-26,29,32H,5-6,9,12-15,17-18H2,1H3,(H,30,31)/t23-,24-,25+,26+/m0/s1
• InChIKey: OYXTXWNYHMNFEP-QEGGNFSNSA-N
• XLogP: 3.98
• TPSA: 79.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-[(2R)-oxolan-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-[(2R)-oxolan-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide (CID 68696994) is N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-[(2R)-oxolan-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-[(2R)-oxolan-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-[(2R)-oxolan-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc([C@H]3CCCO3)cc21.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-[(2R)-oxolan-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide?

The InChIKey is OYXTXWNYHMNFEP-QEGGNFSNSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-19(31)30-23(15-20-7-3-2-4-8-20)25(32)18-29-24-17-28(12-6-13-28)34-27-11-10-21(16-22(24)27)26-9-5-14-33-26/h2-4,7-8,10-11,16,23-26,29,32H,5-6,9,12-15,17-18H2,1H3,(H,30,31)/t23-,24-,25+,26+/m0/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-[(2R)-oxolan-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide?

N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-[(2R)-oxolan-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide has a molecular weight of 464.61 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-[(2R)-oxolan-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 68696994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).