3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[2-fluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;azane;ethane

C34H37F2N5O5 — CID 156731074

About 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[2-fluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;azane;ethane

3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[2-fluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;azane;ethane (PubChem CID 156731074) has the molecular formula C34H37F2N5O5 and a molecular weight of 633.70 g/mol. Its IUPAC name is 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[2-fluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;azane;ethane.

Molecular Properties

• Compound Name: 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[2-fluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;azane;ethane
• PubChem CID: 156731074
• Molecular Formula: C34H37F2N5O5
• Molecular Weight: 633.70 g/mol
• Exact Mass: 633.28
• IUPAC Name: 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[2-fluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;azane;ethane
• SMILES: CC.CO[C@@H](Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21)C(N)=O.N
• InChI: InChI=1S/C32H28F2N4O5.C2H6.H3N/c1-18-6-7-22(23(33)12-18)17-43-30-5-3-4-25(37-30)20-9-8-19(24(34)13-20)15-29-36-26-11-10-21(32(40)41)14-27(26)38(29)16-28(42-2)31(35)39;1-2;/h3-14,28H,15-17H2,1-2H3,(H2,35,39)(H,40,41);1-2H3;1H3/t28-;;/m0../s1
• InChIKey: KNTXFNYXHANFLD-ZXVJYWQYSA-N
• XLogP: 6.24
• TPSA: 164.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.70
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[2-fluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;azane;ethane?

The IUPAC name of 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[2-fluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;azane;ethane (CID 156731074) is 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[2-fluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;azane;ethane.

What is the SMILES notation for 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[2-fluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;azane;ethane?

The canonical SMILES for 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[2-fluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;azane;ethane is CC.CO[C@@H](Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21)C(N)=O.N.

What is the InChIKey of 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[2-fluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;azane;ethane?

The InChIKey is KNTXFNYXHANFLD-ZXVJYWQYSA-N. The full InChI is InChI=1S/C32H28F2N4O5.C2H6.H3N/c1-18-6-7-22(23(33)12-18)17-43-30-5-3-4-25(37-30)20-9-8-19(24(34)13-20)15-29-36-26-11-10-21(32(40)41)14-27(26)38(29)16-28(42-2)31(35)39;1-2;/h3-14,28H,15-17H2,1-2H3,(H2,35,39)(H,40,41);1-2H3;1H3/t28-;;/m0../s1.

What are the key properties of 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[2-fluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;azane;ethane?

3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[2-fluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;azane;ethane has a molecular weight of 633.70 g/mol, XLogP of 6.24, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[2-fluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;azane;ethane is sourced from PubChem (CID 156731074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).