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

C33H41ClN4O7 — CID 163215200

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

(2S)-1-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 163215200) has the molecular formula C33H41ClN4O7 and a molecular weight of 641.17 g/mol. Its IUPAC name is (2S)-1-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 163215200
• Molecular Formula: C33H41ClN4O7
• Molecular Weight: 641.17 g/mol
• Exact Mass: 640.27
• IUPAC Name: (2S)-1-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1nc(OCc2cccc(-c3cccc(OCCCN4CCOCC4)c3C)c2Cl)nc(OC)c1CN1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C33H41ClN4O7/c1-22-24(9-5-12-28(22)44-17-7-13-37-15-18-43-19-16-37)25-10-4-8-23(29(25)34)21-45-33-35-30(41-2)26(31(36-33)42-3)20-38-14-6-11-27(38)32(39)40/h4-5,8-10,12,27H,6-7,11,13-21H2,1-3H3,(H,39,40)/t27-/m0/s1
• InChIKey: RFLVWPMMZWPBGH-MHZLTWQESA-N
• XLogP: 4.85
• TPSA: 115.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.17
LogP ≤ 5	4.85
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-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 163215200) is (2S)-1-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-1-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid is COc1nc(OCc2cccc(-c3cccc(OCCCN4CCOCC4)c3C)c2Cl)nc(OC)c1CN1CCC[C@H]1C(=O)O.

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

The InChIKey is RFLVWPMMZWPBGH-MHZLTWQESA-N. The full InChI is InChI=1S/C33H41ClN4O7/c1-22-24(9-5-12-28(22)44-17-7-13-37-15-18-43-19-16-37)25-10-4-8-23(29(25)34)21-45-33-35-30(41-2)26(31(36-33)42-3)20-38-14-6-11-27(38)32(39)40/h4-5,8-10,12,27H,6-7,11,13-21H2,1-3H3,(H,39,40)/t27-/m0/s1.

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

(2S)-1-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 641.17 g/mol, XLogP of 4.85, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163215200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).