propan-2-yl 3-[2-[4-[2-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-oxoethyl]-3,5-difluorophenoxy]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate

C32H49F2N3O6 — CID 167070473

About propan-2-yl 3-[2-[4-[2-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-oxoethyl]-3,5-difluorophenoxy]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate

propan-2-yl 3-[2-[4-[2-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-oxoethyl]-3,5-difluorophenoxy]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 167070473) has the molecular formula C32H49F2N3O6 and a molecular weight of 609.76 g/mol. Its IUPAC name is propan-2-yl 3-[2-[4-[2-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-oxoethyl]-3,5-difluorophenoxy]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[2-[4-[2-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-oxoethyl]-3,5-difluorophenoxy]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 167070473
• Molecular Formula: C32H49F2N3O6
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.36
• IUPAC Name: propan-2-yl 3-[2-[4-[2-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-oxoethyl]-3,5-difluorophenoxy]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate
• SMILES: CC(C)OC(=O)N1CCC2(CCC2CCOc2cc(F)c(CC(=O)N3CC(CNCCCC[C@H](O)CO)C3)c(F)c2)CC1
• InChI: InChI=1S/C32H49F2N3O6/c1-22(2)43-31(41)36-12-9-32(10-13-36)8-6-24(32)7-14-42-26-15-28(33)27(29(34)16-26)17-30(40)37-19-23(20-37)18-35-11-4-3-5-25(39)21-38/h15-16,22-25,35,38-39H,3-14,17-21H2,1-2H3/t24?,25-/m0/s1
• InChIKey: KWVQQTGCXCCTLJ-BBMPLOMVSA-N
• XLogP: 3.88
• TPSA: 111.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.76
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-[4-[2-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-oxoethyl]-3,5-difluorophenoxy]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of propan-2-yl 3-[2-[4-[2-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-oxoethyl]-3,5-difluorophenoxy]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 167070473) is propan-2-yl 3-[2-[4-[2-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-oxoethyl]-3,5-difluorophenoxy]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for propan-2-yl 3-[2-[4-[2-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-oxoethyl]-3,5-difluorophenoxy]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for propan-2-yl 3-[2-[4-[2-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-oxoethyl]-3,5-difluorophenoxy]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)OC(=O)N1CCC2(CCC2CCOc2cc(F)c(CC(=O)N3CC(CNCCCC[C@H](O)CO)C3)c(F)c2)CC1.

What is the InChIKey of propan-2-yl 3-[2-[4-[2-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-oxoethyl]-3,5-difluorophenoxy]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate?

The InChIKey is KWVQQTGCXCCTLJ-BBMPLOMVSA-N. The full InChI is InChI=1S/C32H49F2N3O6/c1-22(2)43-31(41)36-12-9-32(10-13-36)8-6-24(32)7-14-42-26-15-28(33)27(29(34)16-26)17-30(40)37-19-23(20-37)18-35-11-4-3-5-25(39)21-38/h15-16,22-25,35,38-39H,3-14,17-21H2,1-2H3/t24?,25-/m0/s1.

What are the key properties of propan-2-yl 3-[2-[4-[2-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-oxoethyl]-3,5-difluorophenoxy]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate?

propan-2-yl 3-[2-[4-[2-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-oxoethyl]-3,5-difluorophenoxy]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 609.76 g/mol, XLogP of 3.88, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[2-[4-[2-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-oxoethyl]-3,5-difluorophenoxy]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 167070473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).