[6-(dimethylamino)-9-[2-[2-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium

C48H59N8O10S2+ — CID 58613126

About [6-(dimethylamino)-9-[2-[2-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium

[6-(dimethylamino)-9-[2-[2-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium (PubChem CID 58613126) has the molecular formula C48H59N8O10S2+ and a molecular weight of 972.18 g/mol. Its IUPAC name is [6-(dimethylamino)-9-[2-[2-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [6-(dimethylamino)-9-[2-[2-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium
• PubChem CID: 58613126
• Molecular Formula: C48H59N8O10S2+
• Molecular Weight: 972.18 g/mol
• Exact Mass: 971.38
• IUPAC Name: [6-(dimethylamino)-9-[2-[2-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium
• SMILES: CN(C)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCCC3C(=O)NC(CCCCNC(=O)CCCCC3SCC4NC(=O)NC43)C(=O)ON3C(=O)CCC3=O)c3ccc(=[N+](C)C)cc-3oc2c1
• InChI: InChI=1S/C48H58N8O10S2/c1-53(2)29-18-20-31-37(26-29)65-38-27-30(54(3)4)19-21-32(38)44(31)33-12-5-7-16-40(33)68(63,64)55-25-11-14-36(55)46(60)50-34(47(61)66-56-42(58)22-23-43(56)59)13-9-10-24-49-41(57)17-8-6-15-39-45-35(28-67-39)51-48(62)52-45/h5,7,12,16,18-21,26-27,34-36,39,45H,6,8-11,13-15,17,22-25,28H2,1-4H3,(H3-,49,50,51,52,57,60,62)/p+1
• InChIKey: UHQFDOUQYBTCNM-UHFFFAOYSA-O
• XLogP: 3.56
• TPSA: 219.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.18
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-9-[2-[2-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium?

The IUPAC name of [6-(dimethylamino)-9-[2-[2-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium (CID 58613126) is [6-(dimethylamino)-9-[2-[2-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium.

What is the SMILES notation for [6-(dimethylamino)-9-[2-[2-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium?

The canonical SMILES for [6-(dimethylamino)-9-[2-[2-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCCC3C(=O)NC(CCCCNC(=O)CCCCC3SCC4NC(=O)NC43)C(=O)ON3C(=O)CCC3=O)c3ccc(=[N+](C)C)cc-3oc2c1.

What is the InChIKey of [6-(dimethylamino)-9-[2-[2-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium?

The InChIKey is UHQFDOUQYBTCNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H58N8O10S2/c1-53(2)29-18-20-31-37(26-29)65-38-27-30(54(3)4)19-21-32(38)44(31)33-12-5-7-16-40(33)68(63,64)55-25-11-14-36(55)46(60)50-34(47(61)66-56-42(58)22-23-43(56)59)13-9-10-24-49-41(57)17-8-6-15-39-45-35(28-67-39)51-48(62)52-45/h5,7,12,16,18-21,26-27,34-36,39,45H,6,8-11,13-15,17,22-25,28H2,1-4H3,(H3-,49,50,51,52,57,60,62)/p+1.

What are the key properties of [6-(dimethylamino)-9-[2-[2-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium?

[6-(dimethylamino)-9-[2-[2-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium has a molecular weight of 972.18 g/mol, XLogP of 3.56, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(dimethylamino)-9-[2-[2-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 58613126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).