2-[3-[3,5-difluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]-6-azaspiro[2.5]octane-6-carbaldehyde

C29H49F2N3O8 — CID 164773736

About 2-[3-[3,5-difluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]-6-azaspiro[2.5]octane-6-carbaldehyde

2-[3-[3,5-difluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]-6-azaspiro[2.5]octane-6-carbaldehyde (PubChem CID 164773736) has the molecular formula C29H49F2N3O8 and a molecular weight of 605.72 g/mol. Its IUPAC name is 2-[3-[3,5-difluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]-6-azaspiro[2.5]octane-6-carbaldehyde.

Molecular Properties

• Compound Name: 2-[3-[3,5-difluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]-6-azaspiro[2.5]octane-6-carbaldehyde
• PubChem CID: 164773736
• Molecular Formula: C29H49F2N3O8
• Molecular Weight: 605.72 g/mol
• Exact Mass: 605.35
• IUPAC Name: 2-[3-[3,5-difluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]-6-azaspiro[2.5]octane-6-carbaldehyde
• SMILES: O=CN1CCC2(CC1)CC2CCCOC1CC(F)C(CC(=O)N2CC(CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C2)C(F)C1
• InChI: InChI=1S/C29H49F2N3O8/c30-22-8-20(42-7-1-2-19-11-29(19)3-5-33(17-36)6-4-29)9-23(31)21(22)10-26(39)34-14-18(15-34)12-32-13-24(37)27(40)28(41)25(38)16-35/h17-25,27-28,32,35,37-38,40-41H,1-16H2/t19?,20?,21?,22?,23?,24-,25+,27+,28+/m0/s1
• InChIKey: GTPRSOWHVJYTIP-DMOREKGKSA-N
• XLogP: -0.63
• TPSA: 163.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.72
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-difluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]-6-azaspiro[2.5]octane-6-carbaldehyde?

The IUPAC name of 2-[3-[3,5-difluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]-6-azaspiro[2.5]octane-6-carbaldehyde (CID 164773736) is 2-[3-[3,5-difluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]-6-azaspiro[2.5]octane-6-carbaldehyde.

What is the SMILES notation for 2-[3-[3,5-difluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]-6-azaspiro[2.5]octane-6-carbaldehyde?

The canonical SMILES for 2-[3-[3,5-difluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]-6-azaspiro[2.5]octane-6-carbaldehyde is O=CN1CCC2(CC1)CC2CCCOC1CC(F)C(CC(=O)N2CC(CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C2)C(F)C1.

What is the InChIKey of 2-[3-[3,5-difluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]-6-azaspiro[2.5]octane-6-carbaldehyde?

The InChIKey is GTPRSOWHVJYTIP-DMOREKGKSA-N. The full InChI is InChI=1S/C29H49F2N3O8/c30-22-8-20(42-7-1-2-19-11-29(19)3-5-33(17-36)6-4-29)9-23(31)21(22)10-26(39)34-14-18(15-34)12-32-13-24(37)27(40)28(41)25(38)16-35/h17-25,27-28,32,35,37-38,40-41H,1-16H2/t19?,20?,21?,22?,23?,24-,25+,27+,28+/m0/s1.

What are the key properties of 2-[3-[3,5-difluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]-6-azaspiro[2.5]octane-6-carbaldehyde?

2-[3-[3,5-difluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]-6-azaspiro[2.5]octane-6-carbaldehyde has a molecular weight of 605.72 g/mol, XLogP of -0.63, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-difluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]-6-azaspiro[2.5]octane-6-carbaldehyde is sourced from PubChem (CID 164773736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).