2-[[5-chloro-4-[[(1R,2S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C34H39Cl2FN2O7 — CID 138616697

About 2-[[5-chloro-4-[[(1R,2S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[5-chloro-4-[[(1R,2S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 138616697) has the molecular formula C34H39Cl2FN2O7 and a molecular weight of 677.60 g/mol. Its IUPAC name is 2-[[5-chloro-4-[[(1R,2S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-4-[[(1R,2S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 138616697
• Molecular Formula: C34H39Cl2FN2O7
• Molecular Weight: 677.60 g/mol
• Exact Mass: 676.21
• IUPAC Name: 2-[[5-chloro-4-[[(1R,2S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: CCOc1cc(O[C@@H]2c3cccc(-c4cccc(OCCCN5CC(O)C5)c4Cl)c3C[C@@H]2F)c(Cl)cc1CNC(C)(CO)C(=O)O
• InChI: InChI=1S/C34H39Cl2FN2O7/c1-3-44-29-15-30(26(35)13-20(29)16-38-34(2,19-40)33(42)43)46-32-24-9-4-7-22(25(24)14-27(32)37)23-8-5-10-28(31(23)36)45-12-6-11-39-17-21(41)18-39/h4-5,7-10,13,15,21,27,32,38,40-41H,3,6,11-12,14,16-19H2,1-2H3,(H,42,43)/t27-,32+,34?/m0/s1
• InChIKey: ZBMYPTTWQXIOPP-PKYDANIKSA-N
• XLogP: 5.44
• TPSA: 120.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.60
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[[(1R,2S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of 2-[[5-chloro-4-[[(1R,2S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 138616697) is 2-[[5-chloro-4-[[(1R,2S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[5-chloro-4-[[(1R,2S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[5-chloro-4-[[(1R,2S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is CCOc1cc(O[C@@H]2c3cccc(-c4cccc(OCCCN5CC(O)C5)c4Cl)c3C[C@@H]2F)c(Cl)cc1CNC(C)(CO)C(=O)O.

What is the InChIKey of 2-[[5-chloro-4-[[(1R,2S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is ZBMYPTTWQXIOPP-PKYDANIKSA-N. The full InChI is InChI=1S/C34H39Cl2FN2O7/c1-3-44-29-15-30(26(35)13-20(29)16-38-34(2,19-40)33(42)43)46-32-24-9-4-7-22(25(24)14-27(32)37)23-8-5-10-28(31(23)36)45-12-6-11-39-17-21(41)18-39/h4-5,7-10,13,15,21,27,32,38,40-41H,3,6,11-12,14,16-19H2,1-2H3,(H,42,43)/t27-,32+,34?/m0/s1.

What are the key properties of 2-[[5-chloro-4-[[(1R,2S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

2-[[5-chloro-4-[[(1R,2S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 677.60 g/mol, XLogP of 5.44, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-4-[[(1R,2S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 138616697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).