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

C36H35ClN4O5 — CID 129020194

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

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 129020194) has the molecular formula C36H35ClN4O5 and a molecular weight of 639.15 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 129020194
• Molecular Formula: C36H35ClN4O5
• Molecular Weight: 639.15 g/mol
• Exact Mass: 638.23
• IUPAC Name: (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: CNC(=O)c1cccc(-c2cccc(COc3cc(OCc4cncc(C#N)c4)c(CN4CCC[C@H]4C(=O)O)cc3Cl)c2C)c1C
• InChI: InChI=1S/C36H35ClN4O5/c1-22-26(7-4-8-28(22)29-9-5-10-30(23(29)2)35(42)39-3)21-46-34-15-33(45-20-25-13-24(16-38)17-40-18-25)27(14-31(34)37)19-41-12-6-11-32(41)36(43)44/h4-5,7-10,13-15,17-18,32H,6,11-12,19-21H2,1-3H3,(H,39,42)(H,43,44)/t32-/m0/s1
• InChIKey: FQLOPOBPUGLDLI-YTTGMZPUSA-N
• XLogP: 6.46
• TPSA: 124.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.15
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 129020194) is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid is CNC(=O)c1cccc(-c2cccc(COc3cc(OCc4cncc(C#N)c4)c(CN4CCC[C@H]4C(=O)O)cc3Cl)c2C)c1C.

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

The InChIKey is FQLOPOBPUGLDLI-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H35ClN4O5/c1-22-26(7-4-8-28(22)29-9-5-10-30(23(29)2)35(42)39-3)21-46-34-15-33(45-20-25-13-24(16-38)17-40-18-25)27(14-31(34)37)19-41-12-6-11-32(41)36(43)44/h4-5,7-10,13-15,17-18,32H,6,11-12,19-21H2,1-3H3,(H,39,42)(H,43,44)/t32-/m0/s1.

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

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 639.15 g/mol, XLogP of 6.46, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 129020194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).