6-(dimethylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]hexanamide

C60H66N8O11 — CID 123879589

About 6-(dimethylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]hexanamide

6-(dimethylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]hexanamide (PubChem CID 123879589) has the molecular formula C60H66N8O11 and a molecular weight of 1075.23 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]hexanamide.

Molecular Properties

• Compound Name: 6-(dimethylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]hexanamide
• PubChem CID: 123879589
• Molecular Formula: C60H66N8O11
• Molecular Weight: 1075.23 g/mol
• Exact Mass: 1074.49
• IUPAC Name: 6-(dimethylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]hexanamide
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)C(CCCCN(C)C)NC(=O)CCCCCN8C(=O)C=CC8=O)cc7)CC5C=N6)cc4N=CC3C2)cc1
• InChI: InChI=1S/C60H66N8O11/c1-65(2)24-10-8-12-48(64-55(69)13-7-6-9-25-66-56(70)22-23-57(66)71)58(72)63-42-18-14-38(15-19-42)40-28-43-34-61-49-32-53(51(76-4)30-46(49)59(73)67(43)36-40)78-26-11-27-79-54-33-50-47(31-52(54)77-5)60(74)68-37-41(29-44(68)35-62-50)39-16-20-45(75-3)21-17-39/h14-23,30-37,43-44,48H,6-13,24-29H2,1-5H3,(H,63,72)(H,64,69)
• InChIKey: ZRVVUTKKDHAORT-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 210.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.23
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]hexanamide?

The IUPAC name of 6-(dimethylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]hexanamide (CID 123879589) is 6-(dimethylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]hexanamide.

What is the SMILES notation for 6-(dimethylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]hexanamide?

The canonical SMILES for 6-(dimethylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]hexanamide is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)C(CCCCN(C)C)NC(=O)CCCCCN8C(=O)C=CC8=O)cc7)CC5C=N6)cc4N=CC3C2)cc1.

What is the InChIKey of 6-(dimethylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]hexanamide?

The InChIKey is ZRVVUTKKDHAORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H66N8O11/c1-65(2)24-10-8-12-48(64-55(69)13-7-6-9-25-66-56(70)22-23-57(66)71)58(72)63-42-18-14-38(15-19-42)40-28-43-34-61-49-32-53(51(76-4)30-46(49)59(73)67(43)36-40)78-26-11-27-79-54-33-50-47(31-52(54)77-5)60(74)68-37-41(29-44(68)35-62-50)39-16-20-45(75-3)21-17-39/h14-23,30-37,43-44,48H,6-13,24-29H2,1-5H3,(H,63,72)(H,64,69).

What are the key properties of 6-(dimethylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]hexanamide?

6-(dimethylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]hexanamide has a molecular weight of 1075.23 g/mol, XLogP of 8.14, 25 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dimethylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]hexanamide is sourced from PubChem (CID 123879589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).