3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]propanoic acid

C37H47ClN2O5 — CID 138616980

About 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]propanoic acid

3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]propanoic acid (PubChem CID 138616980) has the molecular formula C37H47ClN2O5 and a molecular weight of 635.24 g/mol. Its IUPAC name is 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]propanoic acid
• PubChem CID: 138616980
• Molecular Formula: C37H47ClN2O5
• Molecular Weight: 635.24 g/mol
• Exact Mass: 634.32
• IUPAC Name: 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]propanoic acid
• SMILES: CCOc1cc(O[C@H]2CCc3c(-c4cccc(OCCCN5CCC5(C)C)c4C)cccc32)c(Cl)cc1CN(C)CCC(=O)O
• InChI: InChI=1S/C37H47ClN2O5/c1-6-43-34-23-35(31(38)22-26(34)24-39(5)19-16-36(41)42)45-33-15-14-29-28(11-7-12-30(29)33)27-10-8-13-32(25(27)2)44-21-9-18-40-20-17-37(40,3)4/h7-8,10-13,22-23,33H,6,9,14-21,24H2,1-5H3,(H,41,42)/t33-/m0/s1
• InChIKey: PTTZWBWPMTVGNE-XIFFEERXSA-N
• XLogP: 7.94
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.24
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]propanoic acid?

The IUPAC name of 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]propanoic acid (CID 138616980) is 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]propanoic acid.

What is the SMILES notation for 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]propanoic acid?

The canonical SMILES for 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]propanoic acid is CCOc1cc(O[C@H]2CCc3c(-c4cccc(OCCCN5CCC5(C)C)c4C)cccc32)c(Cl)cc1CN(C)CCC(=O)O.

What is the InChIKey of 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]propanoic acid?

The InChIKey is PTTZWBWPMTVGNE-XIFFEERXSA-N. The full InChI is InChI=1S/C37H47ClN2O5/c1-6-43-34-23-35(31(38)22-26(34)24-39(5)19-16-36(41)42)45-33-15-14-29-28(11-7-12-30(29)33)27-10-8-13-32(25(27)2)44-21-9-18-40-20-17-37(40,3)4/h7-8,10-13,22-23,33H,6,9,14-21,24H2,1-5H3,(H,41,42)/t33-/m0/s1.

What are the key properties of 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]propanoic acid?

3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]propanoic acid has a molecular weight of 635.24 g/mol, XLogP of 7.94, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 138616980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).