(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethynyl-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

C32H33NO9S — CID 171422925

About (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethynyl-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethynyl-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 171422925) has the molecular formula C32H33NO9S and a molecular weight of 607.68 g/mol. Its IUPAC name is (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethynyl-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethynyl-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 171422925
• Molecular Formula: C32H33NO9S
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.19
• IUPAC Name: (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethynyl-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• SMILES: C#Cc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1OCCCOc1cc2c(cc1OC)CN(C(=O)C[C@H](C)C(=O)O)C2
• InChI: InChI=1S/C32H33NO9S/c1-5-20-14-28-21(15-29(43-28)24(34)9-18(2)31(36)37)11-25(20)41-7-6-8-42-27-13-23-17-33(16-22(23)12-26(27)40-4)30(35)10-19(3)32(38)39/h1,11-15,18-19H,6-10,16-17H2,2-4H3,(H,36,37)(H,38,39)/t18-,19-/m0/s1
• InChIKey: UAIZWKBPHYDISN-OALUTQOASA-N
• XLogP: 4.99
• TPSA: 139.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethynyl-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethynyl-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 171422925) is (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethynyl-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethynyl-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethynyl-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is C#Cc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1OCCCOc1cc2c(cc1OC)CN(C(=O)C[C@H](C)C(=O)O)C2.

What is the InChIKey of (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethynyl-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The InChIKey is UAIZWKBPHYDISN-OALUTQOASA-N. The full InChI is InChI=1S/C32H33NO9S/c1-5-20-14-28-21(15-29(43-28)24(34)9-18(2)31(36)37)11-25(20)41-7-6-8-42-27-13-23-17-33(16-22(23)12-26(27)40-4)30(35)10-19(3)32(38)39/h1,11-15,18-19H,6-10,16-17H2,2-4H3,(H,36,37)(H,38,39)/t18-,19-/m0/s1.

What are the key properties of (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethynyl-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethynyl-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 607.68 g/mol, XLogP of 4.99, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethynyl-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 171422925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).