(2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]acetyl]-methylamino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate

C73H83N7O15S — CID 153116566

About (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]acetyl]-methylamino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate

(2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]acetyl]-methylamino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 153116566) has the molecular formula C73H83N7O15S and a molecular weight of 1330.57 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]acetyl]-methylamino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]acetyl]-methylamino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
• PubChem CID: 153116566
• Molecular Formula: C73H83N7O15S
• Molecular Weight: 1330.57 g/mol
• Exact Mass: 1329.57
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]acetyl]-methylamino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
• SMILES: COCCOCCOCCN(CC(=O)N(C)CC(C)(C)SC1CC(=O)N(CC2CCC(C(=O)ON3C(=O)CCC3=O)CC2)C1=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1
• InChI: InChI=1S/C73H83N7O15S/c1-45-29-56-50(19-20-53-33-51-11-7-9-13-59(51)78(53)69(56)85)35-61(45)93-42-47-30-48(43-94-63-37-58-57(36-62(63)90-6)70(86)79-55(39-74-58)34-52-12-8-10-14-60(52)79)32-54(31-47)76(23-24-91-27-28-92-26-25-89-5)41-68(84)75(4)44-73(2,3)96-64-38-67(83)77(71(64)87)40-46-15-17-49(18-16-46)72(88)95-80-65(81)21-22-66(80)82/h7-14,29-32,35-37,39,46,49,53,55,64H,15-28,33-34,38,40-44H2,1-6H3/t46?,49?,53-,55+,64?/m1/s1
• InChIKey: VUABAQXRVITVDB-KLGQOPDKSA-N
• XLogP: 8.96
• TPSA: 232.97 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1330.57
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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 (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]acetyl]-methylamino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]acetyl]-methylamino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate (CID 153116566) is (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]acetyl]-methylamino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]acetyl]-methylamino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]acetyl]-methylamino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate is COCCOCCOCCN(CC(=O)N(C)CC(C)(C)SC1CC(=O)N(CC2CCC(C(=O)ON3C(=O)CCC3=O)CC2)C1=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]acetyl]-methylamino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?

The InChIKey is VUABAQXRVITVDB-KLGQOPDKSA-N. The full InChI is InChI=1S/C73H83N7O15S/c1-45-29-56-50(19-20-53-33-51-11-7-9-13-59(51)78(53)69(56)85)35-61(45)93-42-47-30-48(43-94-63-37-58-57(36-62(63)90-6)70(86)79-55(39-74-58)34-52-12-8-10-14-60(52)79)32-54(31-47)76(23-24-91-27-28-92-26-25-89-5)41-68(84)75(4)44-73(2,3)96-64-38-67(83)77(71(64)87)40-46-15-17-49(18-16-46)72(88)95-80-65(81)21-22-66(80)82/h7-14,29-32,35-37,39,46,49,53,55,64H,15-28,33-34,38,40-44H2,1-6H3/t46?,49?,53-,55+,64?/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]acetyl]-methylamino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?

(2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]acetyl]-methylamino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate has a molecular weight of 1330.57 g/mol, XLogP of 8.96, 27 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]acetyl]-methylamino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 153116566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).