3-[3-[[8-[4-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]-2-methyl-11-oxo-6-sulfo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid

C63H71N5O16S2 — CID 158634483

About 3-[3-[[8-[4-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]-2-methyl-11-oxo-6-sulfo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid

3-[3-[[8-[4-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]-2-methyl-11-oxo-6-sulfo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid (PubChem CID 158634483) has the molecular formula C63H71N5O16S2 and a molecular weight of 1218.41 g/mol. Its IUPAC name is 3-[3-[[8-[4-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]-2-methyl-11-oxo-6-sulfo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid.

Molecular Properties

• Compound Name: 3-[3-[[8-[4-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]-2-methyl-11-oxo-6-sulfo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid
• PubChem CID: 158634483
• Molecular Formula: C63H71N5O16S2
• Molecular Weight: 1218.41 g/mol
• Exact Mass: 1217.43
• IUPAC Name: 3-[3-[[8-[4-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]-2-methyl-11-oxo-6-sulfo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1C=C(c4ccc(NC(=O)C(C)CC(=O)C(NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc4)CC1C(S(=O)(=O)O)C3)CC(S(=O)(=O)O)C1CC(c3ccc(C)cc3)=CN1C2=O
• InChI: InChI=1S/C63H71N5O16S2/c1-36(2)60(65-57(70)11-8-7-9-22-66-58(71)20-21-59(66)72)51(69)26-39(5)61(73)64-46-18-16-41(17-19-46)45-28-49-55(85(76,77)78)31-42-29-52(38(4)25-47(42)62(74)67(49)35-45)83-23-10-24-84-54-30-43-32-56(86(79,80)81)50-27-44(40-14-12-37(3)13-15-40)34-68(50)63(75)48(43)33-53(54)82-6/h12-21,25,29-30,33-36,39,49-50,55-56,60H,7-11,22-24,26-28,31-32H2,1-6H3,(H,64,73)(H,65,70)(H,76,77,78)(H,79,80,81)
• InChIKey: PMZNDAZNRZMISL-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 289.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.41
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[8-[4-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]-2-methyl-11-oxo-6-sulfo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid?

The IUPAC name of 3-[3-[[8-[4-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]-2-methyl-11-oxo-6-sulfo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid (CID 158634483) is 3-[3-[[8-[4-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]-2-methyl-11-oxo-6-sulfo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid.

What is the SMILES notation for 3-[3-[[8-[4-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]-2-methyl-11-oxo-6-sulfo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid?

The canonical SMILES for 3-[3-[[8-[4-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]-2-methyl-11-oxo-6-sulfo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid is COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1C=C(c4ccc(NC(=O)C(C)CC(=O)C(NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc4)CC1C(S(=O)(=O)O)C3)CC(S(=O)(=O)O)C1CC(c3ccc(C)cc3)=CN1C2=O.

What is the InChIKey of 3-[3-[[8-[4-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]-2-methyl-11-oxo-6-sulfo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid?

The InChIKey is PMZNDAZNRZMISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H71N5O16S2/c1-36(2)60(65-57(70)11-8-7-9-22-66-58(71)20-21-59(66)72)51(69)26-39(5)61(73)64-46-18-16-41(17-19-46)45-28-49-55(85(76,77)78)31-42-29-52(38(4)25-47(42)62(74)67(49)35-45)83-23-10-24-84-54-30-43-32-56(86(79,80)81)50-27-44(40-14-12-37(3)13-15-40)34-68(50)63(75)48(43)33-53(54)82-6/h12-21,25,29-30,33-36,39,49-50,55-56,60H,7-11,22-24,26-28,31-32H2,1-6H3,(H,64,73)(H,65,70)(H,76,77,78)(H,79,80,81).

What are the key properties of 3-[3-[[8-[4-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]-2-methyl-11-oxo-6-sulfo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid?

3-[3-[[8-[4-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]-2-methyl-11-oxo-6-sulfo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid has a molecular weight of 1218.41 g/mol, XLogP of 7.46, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[8-[4-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]-2-methyl-11-oxo-6-sulfo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid is sourced from PubChem (CID 158634483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).