(2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid

C36H35ClN4O6 — CID 129020100

About (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 129020100) has the molecular formula C36H35ClN4O6 and a molecular weight of 655.15 g/mol. Its IUPAC name is (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
• PubChem CID: 129020100
• Molecular Formula: C36H35ClN4O6
• Molecular Weight: 655.15 g/mol
• Exact Mass: 654.22
• IUPAC Name: (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
• SMILES: CNC(=O)c1cccc(-c2cccc(COc3cc(OCc4cncc(C#N)c4)c(CN4C[C@@H](O)C[C@H]4C(=O)O)cc3Cl)c2C)c1C
• InChI: InChI=1S/C36H35ClN4O6/c1-21-25(6-4-7-28(21)29-8-5-9-30(22(29)2)35(43)39-3)20-47-34-13-33(46-19-24-10-23(14-38)15-40-16-24)26(11-31(34)37)17-41-18-27(42)12-32(41)36(44)45/h4-11,13,15-16,27,32,42H,12,17-20H2,1-3H3,(H,39,43)(H,44,45)/t27-,32-/m0/s1
• InChIKey: MWJFFQBCLBZDGC-UCGGBYDDSA-N
• XLogP: 5.43
• TPSA: 145.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.15
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 129020100) is (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid is CNC(=O)c1cccc(-c2cccc(COc3cc(OCc4cncc(C#N)c4)c(CN4C[C@@H](O)C[C@H]4C(=O)O)cc3Cl)c2C)c1C.

What is the InChIKey of (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The InChIKey is MWJFFQBCLBZDGC-UCGGBYDDSA-N. The full InChI is InChI=1S/C36H35ClN4O6/c1-21-25(6-4-7-28(21)29-8-5-9-30(22(29)2)35(43)39-3)20-47-34-13-33(46-19-24-10-23(14-38)15-40-16-24)26(11-31(34)37)17-41-18-27(42)12-32(41)36(44)45/h4-11,13,15-16,27,32,42H,12,17-20H2,1-3H3,(H,39,43)(H,44,45)/t27-,32-/m0/s1.

What are the key properties of (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?

(2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 655.15 g/mol, XLogP of 5.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 129020100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).