(2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-(methylsulfanylamino)-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

C32H34FNO9S3 — CID 139573809

About (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-(methylsulfanylamino)-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

(2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-(methylsulfanylamino)-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 139573809) has the molecular formula C32H34FNO9S3 and a molecular weight of 691.82 g/mol. Its IUPAC name is (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-(methylsulfanylamino)-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-(methylsulfanylamino)-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 139573809
• Molecular Formula: C32H34FNO9S3
• Molecular Weight: 691.82 g/mol
• Exact Mass: 691.14
• IUPAC Name: (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-(methylsulfanylamino)-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• SMILES: COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1OCCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(=O)NSC)cc2c1F
• InChI: InChI=1S/C32H34FNO9S3/c1-16(31(37)34-44-5)9-20(35)28-13-19-26(46-28)15-24(41-4)30(29(19)33)43-8-6-7-42-23-11-18-12-27(21(36)10-17(2)32(38)39)45-25(18)14-22(23)40-3/h11-17H,6-10H2,1-5H3,(H,34,37)(H,38,39)/t16-,17-/m0/s1
• InChIKey: GEPJGEDPJXOPOG-IRXDYDNUSA-N
• XLogP: 7.02
• TPSA: 137.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.82
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-(methylsulfanylamino)-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-(methylsulfanylamino)-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 139573809) is (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-(methylsulfanylamino)-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-(methylsulfanylamino)-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-(methylsulfanylamino)-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1OCCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(=O)NSC)cc2c1F.

What is the InChIKey of (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-(methylsulfanylamino)-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The InChIKey is GEPJGEDPJXOPOG-IRXDYDNUSA-N. The full InChI is InChI=1S/C32H34FNO9S3/c1-16(31(37)34-44-5)9-20(35)28-13-19-26(46-28)15-24(41-4)30(29(19)33)43-8-6-7-42-23-11-18-12-27(21(36)10-17(2)32(38)39)45-25(18)14-22(23)40-3/h11-17H,6-10H2,1-5H3,(H,34,37)(H,38,39)/t16-,17-/m0/s1.

What are the key properties of (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-(methylsulfanylamino)-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

(2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-(methylsulfanylamino)-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 691.82 g/mol, XLogP of 7.02, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-(methylsulfanylamino)-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 139573809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).