6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[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]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

About 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[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]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[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]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (PubChem CID 137484688) has the molecular formula C59H62N8O12 and a molecular weight of 1075.19 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[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]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.

Molecular Properties

Compound Name	6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[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]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
PubChem CID	137484688
Molecular Formula	C59H62N8O12
Molecular Weight	1075.19 g/mol
Exact Mass	1074.45
IUPAC Name	6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[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]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
SMILES	COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)CNC(=O)C(NC(=O)CCCCCN8C(=O)C=CC8=O)C(C)C)cc7)CC5C=N6)cc4N=CC3C2)cc1
InChI	InChI=1S/C59H62N8O12/c1-35(2)56(64-52(68)10-7-6-8-21-65-54(70)19-20-55(65)71)57(72)62-32-53(69)63-40-15-11-36(12-16-40)38-24-41-30-60-46-28-50(48(76-4)26-44(46)58(73)66(41)33-38)78-22-9-23-79-51-29-47-45(27-49(51)77-5)59(74)67-34-39(25-42(67)31-61-47)37-13-17-43(75-3)18-14-37/h11-20,26-31,33-35,41-42,56H,6-10,21-25,32H2,1-5H3,(H,62,72)(H,63,69)(H,64,68)
InChIKey	HVILFFVXMFDHBJ-UHFFFAOYSA-N
XLogP	7.18
TPSA	236.17 Å²
H-Bond Donors	3
H-Bond Acceptors	14
Rotatable Bonds	23
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.19
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[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]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[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]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (CID 137484688) is 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[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]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.

What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[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]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[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]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)CNC(=O)C(NC(=O)CCCCCN8C(=O)C=CC8=O)C(C)C)cc7)CC5C=N6)cc4N=CC3C2)cc1.

What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[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]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The InChIKey is HVILFFVXMFDHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H62N8O12/c1-35(2)56(64-52(68)10-7-6-8-21-65-54(70)19-20-55(65)71)57(72)62-32-53(69)63-40-15-11-36(12-16-40)38-24-41-30-60-46-28-50(48(76-4)26-44(46)58(73)66(41)33-38)78-22-9-23-79-51-29-47-45(27-49(51)77-5)59(74)67-34-39(25-42(67)31-61-47)37-13-17-43(75-3)18-14-37/h11-20,26-31,33-35,41-42,56H,6-10,21-25,32H2,1-5H3,(H,62,72)(H,63,69)(H,64,68).

What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[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]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

Where does this data come from?

All data for 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[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]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 137484688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).