methyl (6R)-6-methyl-2-[[2-[(2S)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H24Br4N2O7S — CID 99656959

About methyl (6R)-6-methyl-2-[[2-[(2S)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6R)-6-methyl-2-[[2-[(2S)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 99656959) has the molecular formula C26H24Br4N2O7S and a molecular weight of 828.17 g/mol. Its IUPAC name is methyl (6R)-6-methyl-2-[[2-[(2S)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (6R)-6-methyl-2-[[2-[(2S)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 99656959
• Molecular Formula: C26H24Br4N2O7S
• Molecular Weight: 828.17 g/mol
• Exact Mass: 823.80
• IUPAC Name: methyl (6R)-6-methyl-2-[[2-[(2S)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)sc2c1CC[C@@H](C)C2
• InChI: InChI=1S/C26H24Br4N2O7S/c1-9(2)21(32-23(34)15-16(24(32)35)18(28)20(30)19(29)17(15)27)26(37)39-8-13(33)31-22-14(25(36)38-4)11-6-5-10(3)7-12(11)40-22/h9-10,21H,5-8H2,1-4H3,(H,31,33)/t10-,21+/m1/s1
• InChIKey: PAAFNNGPUZGFFN-UZJPJQLHSA-N
• XLogP: 6.51
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.17
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-methyl-2-[[2-[(2S)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl (6R)-6-methyl-2-[[2-[(2S)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 99656959) is methyl (6R)-6-methyl-2-[[2-[(2S)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl (6R)-6-methyl-2-[[2-[(2S)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl (6R)-6-methyl-2-[[2-[(2S)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)sc2c1CC[C@@H](C)C2.

What is the InChIKey of methyl (6R)-6-methyl-2-[[2-[(2S)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is PAAFNNGPUZGFFN-UZJPJQLHSA-N. The full InChI is InChI=1S/C26H24Br4N2O7S/c1-9(2)21(32-23(34)15-16(24(32)35)18(28)20(30)19(29)17(15)27)26(37)39-8-13(33)31-22-14(25(36)38-4)11-6-5-10(3)7-12(11)40-22/h9-10,21H,5-8H2,1-4H3,(H,31,33)/t10-,21+/m1/s1.

What are the key properties of methyl (6R)-6-methyl-2-[[2-[(2S)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl (6R)-6-methyl-2-[[2-[(2S)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 828.17 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R)-6-methyl-2-[[2-[(2S)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 99656959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).