4-[5-[3-[[2-[4-(methanesulfonamido)-3-methyl-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-N-methylsulfonyl-4-oxobutanamide

C33H41N3O12S3 — CID 174228891

About 4-[5-[3-[[2-[4-(methanesulfonamido)-3-methyl-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-N-methylsulfonyl-4-oxobutanamide

4-[5-[3-[[2-[4-(methanesulfonamido)-3-methyl-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-N-methylsulfonyl-4-oxobutanamide (PubChem CID 174228891) has the molecular formula C33H41N3O12S3 and a molecular weight of 767.90 g/mol. Its IUPAC name is 4-[5-[3-[[2-[4-(methanesulfonamido)-3-methyl-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-N-methylsulfonyl-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-[5-[3-[[2-[4-(methanesulfonamido)-3-methyl-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-N-methylsulfonyl-4-oxobutanamide
• PubChem CID: 174228891
• Molecular Formula: C33H41N3O12S3
• Molecular Weight: 767.90 g/mol
• Exact Mass: 767.19
• IUPAC Name: 4-[5-[3-[[2-[4-(methanesulfonamido)-3-methyl-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-N-methylsulfonyl-4-oxobutanamide
• SMILES: COc1cc2c(cc1OCCCOc1cc3cc(C(=O)CC(C)C(=O)NS(C)(=O)=O)sc3cc1OC)CN(C(=O)CC(C)C(=O)NS(C)(=O)=O)C2
• InChI: InChI=1S/C33H41N3O12S3/c1-19(32(39)34-50(5,41)42)10-24(37)30-15-21-12-27(26(46-4)16-29(21)49-30)47-8-7-9-48-28-14-23-18-36(17-22(23)13-25(28)45-3)31(38)11-20(2)33(40)35-51(6,43)44/h12-16,19-20H,7-11,17-18H2,1-6H3,(H,34,39)(H,35,40)
• InChIKey: PYMFZZMMJULAKG-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 200.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.90
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[2-[4-(methanesulfonamido)-3-methyl-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-N-methylsulfonyl-4-oxobutanamide?

The IUPAC name of 4-[5-[3-[[2-[4-(methanesulfonamido)-3-methyl-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-N-methylsulfonyl-4-oxobutanamide (CID 174228891) is 4-[5-[3-[[2-[4-(methanesulfonamido)-3-methyl-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-N-methylsulfonyl-4-oxobutanamide.

What is the SMILES notation for 4-[5-[3-[[2-[4-(methanesulfonamido)-3-methyl-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-N-methylsulfonyl-4-oxobutanamide?

The canonical SMILES for 4-[5-[3-[[2-[4-(methanesulfonamido)-3-methyl-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-N-methylsulfonyl-4-oxobutanamide is COc1cc2c(cc1OCCCOc1cc3cc(C(=O)CC(C)C(=O)NS(C)(=O)=O)sc3cc1OC)CN(C(=O)CC(C)C(=O)NS(C)(=O)=O)C2.

What is the InChIKey of 4-[5-[3-[[2-[4-(methanesulfonamido)-3-methyl-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-N-methylsulfonyl-4-oxobutanamide?

The InChIKey is PYMFZZMMJULAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O12S3/c1-19(32(39)34-50(5,41)42)10-24(37)30-15-21-12-27(26(46-4)16-29(21)49-30)47-8-7-9-48-28-14-23-18-36(17-22(23)13-25(28)45-3)31(38)11-20(2)33(40)35-51(6,43)44/h12-16,19-20H,7-11,17-18H2,1-6H3,(H,34,39)(H,35,40).

What are the key properties of 4-[5-[3-[[2-[4-(methanesulfonamido)-3-methyl-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-N-methylsulfonyl-4-oxobutanamide?

4-[5-[3-[[2-[4-(methanesulfonamido)-3-methyl-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-N-methylsulfonyl-4-oxobutanamide has a molecular weight of 767.90 g/mol, XLogP of 3.00, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[[2-[4-(methanesulfonamido)-3-methyl-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-N-methylsulfonyl-4-oxobutanamide is sourced from PubChem (CID 174228891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).