(2S)-1-[[2-[[3-[2-butyl-3-(3-morpholin-4-ylpropoxy)phenyl]-2-chlorophenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid

C36H47ClN4O7 — CID 163215222

About (2S)-1-[[2-[[3-[2-butyl-3-(3-morpholin-4-ylpropoxy)phenyl]-2-chlorophenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[2-[[3-[2-butyl-3-(3-morpholin-4-ylpropoxy)phenyl]-2-chlorophenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 163215222) has the molecular formula C36H47ClN4O7 and a molecular weight of 683.25 g/mol. Its IUPAC name is (2S)-1-[[2-[[3-[2-butyl-3-(3-morpholin-4-ylpropoxy)phenyl]-2-chlorophenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[2-[[3-[2-butyl-3-(3-morpholin-4-ylpropoxy)phenyl]-2-chlorophenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 163215222
• Molecular Formula: C36H47ClN4O7
• Molecular Weight: 683.25 g/mol
• Exact Mass: 682.31
• IUPAC Name: (2S)-1-[[2-[[3-[2-butyl-3-(3-morpholin-4-ylpropoxy)phenyl]-2-chlorophenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCCc1c(OCCCN2CCOCC2)cccc1-c1cccc(COc2nc(OC)c(CN3CCC[C@H]3C(=O)O)c(OC)n2)c1Cl
• InChI: InChI=1S/C36H47ClN4O7/c1-4-5-11-27-26(12-7-15-31(27)47-20-9-16-40-18-21-46-22-19-40)28-13-6-10-25(32(28)37)24-48-36-38-33(44-2)29(34(39-36)45-3)23-41-17-8-14-30(41)35(42)43/h6-7,10,12-13,15,30H,4-5,8-9,11,14,16-24H2,1-3H3,(H,42,43)/t30-/m0/s1
• InChIKey: KAVRBDPJCKJLRJ-PMERELPUSA-N
• XLogP: 5.89
• TPSA: 115.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.25
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[[3-[2-butyl-3-(3-morpholin-4-ylpropoxy)phenyl]-2-chlorophenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[2-[[3-[2-butyl-3-(3-morpholin-4-ylpropoxy)phenyl]-2-chlorophenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 163215222) is (2S)-1-[[2-[[3-[2-butyl-3-(3-morpholin-4-ylpropoxy)phenyl]-2-chlorophenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[2-[[3-[2-butyl-3-(3-morpholin-4-ylpropoxy)phenyl]-2-chlorophenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[2-[[3-[2-butyl-3-(3-morpholin-4-ylpropoxy)phenyl]-2-chlorophenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid is CCCCc1c(OCCCN2CCOCC2)cccc1-c1cccc(COc2nc(OC)c(CN3CCC[C@H]3C(=O)O)c(OC)n2)c1Cl.

What is the InChIKey of (2S)-1-[[2-[[3-[2-butyl-3-(3-morpholin-4-ylpropoxy)phenyl]-2-chlorophenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is KAVRBDPJCKJLRJ-PMERELPUSA-N. The full InChI is InChI=1S/C36H47ClN4O7/c1-4-5-11-27-26(12-7-15-31(27)47-20-9-16-40-18-21-46-22-19-40)28-13-6-10-25(32(28)37)24-48-36-38-33(44-2)29(34(39-36)45-3)23-41-17-8-14-30(41)35(42)43/h6-7,10,12-13,15,30H,4-5,8-9,11,14,16-24H2,1-3H3,(H,42,43)/t30-/m0/s1.

What are the key properties of (2S)-1-[[2-[[3-[2-butyl-3-(3-morpholin-4-ylpropoxy)phenyl]-2-chlorophenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[[2-[[3-[2-butyl-3-(3-morpholin-4-ylpropoxy)phenyl]-2-chlorophenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 683.25 g/mol, XLogP of 5.89, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-[[3-[2-butyl-3-(3-morpholin-4-ylpropoxy)phenyl]-2-chlorophenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163215222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).