4-[[1-[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-propoxyethoxy)ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-(2,5-dioxopyrrol-1-yl)butanamide

C62H68N6O10S2 — CID 159138902

About 4-[[1-[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-propoxyethoxy)ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-(2,5-dioxopyrrol-1-yl)butanamide

4-[[1-[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-propoxyethoxy)ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-(2,5-dioxopyrrol-1-yl)butanamide (PubChem CID 159138902) has the molecular formula C62H68N6O10S2 and a molecular weight of 1121.39 g/mol. Its IUPAC name is 4-[[1-[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-propoxyethoxy)ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-(2,5-dioxopyrrol-1-yl)butanamide.

Molecular Properties

• Compound Name: 4-[[1-[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-propoxyethoxy)ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-(2,5-dioxopyrrol-1-yl)butanamide
• PubChem CID: 159138902
• Molecular Formula: C62H68N6O10S2
• Molecular Weight: 1121.39 g/mol
• Exact Mass: 1120.44
• IUPAC Name: 4-[[1-[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-propoxyethoxy)ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-(2,5-dioxopyrrol-1-yl)butanamide
• SMILES: CCCOCCOCCN(CC(C)(C)SSCCCC(=O)NN1C(=O)C=CC1=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1
• InChI: InChI=1S/C62H68N6O10S2/c1-6-22-75-24-25-76-23-21-65(39-62(3,4)80-79-26-11-16-57(69)64-68-58(70)19-20-59(68)71)47-29-41(37-77-54-33-43-17-18-46-31-44-12-7-9-14-52(44)66(46)60(72)49(43)27-40(54)2)28-42(30-47)38-78-56-35-51-50(34-55(56)74-5)61(73)67-48(36-63-51)32-45-13-8-10-15-53(45)67/h7-10,12-15,19-20,27-30,33-36,46,48H,6,11,16-18,21-26,31-32,37-39H2,1-5H3,(H,64,69)/t46-,48+/m1/s1
• InChIKey: NUJMSMHJOCMKQE-GERMBYEZSA-N
• XLogP: 10.11
• TPSA: 168.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.39
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[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-propoxyethoxy)ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-(2,5-dioxopyrrol-1-yl)butanamide?

The IUPAC name of 4-[[1-[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-propoxyethoxy)ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-(2,5-dioxopyrrol-1-yl)butanamide (CID 159138902) is 4-[[1-[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-propoxyethoxy)ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-(2,5-dioxopyrrol-1-yl)butanamide.

What is the SMILES notation for 4-[[1-[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-propoxyethoxy)ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-(2,5-dioxopyrrol-1-yl)butanamide?

The canonical SMILES for 4-[[1-[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-propoxyethoxy)ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-(2,5-dioxopyrrol-1-yl)butanamide is CCCOCCOCCN(CC(C)(C)SSCCCC(=O)NN1C(=O)C=CC1=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 4-[[1-[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-propoxyethoxy)ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-(2,5-dioxopyrrol-1-yl)butanamide?

The InChIKey is NUJMSMHJOCMKQE-GERMBYEZSA-N. The full InChI is InChI=1S/C62H68N6O10S2/c1-6-22-75-24-25-76-23-21-65(39-62(3,4)80-79-26-11-16-57(69)64-68-58(70)19-20-59(68)71)47-29-41(37-77-54-33-43-17-18-46-31-44-12-7-9-14-52(44)66(46)60(72)49(43)27-40(54)2)28-42(30-47)38-78-56-35-51-50(34-55(56)74-5)61(73)67-48(36-63-51)32-45-13-8-10-15-53(45)67/h7-10,12-15,19-20,27-30,33-36,46,48H,6,11,16-18,21-26,31-32,37-39H2,1-5H3,(H,64,69)/t46-,48+/m1/s1.

What are the key properties of 4-[[1-[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-propoxyethoxy)ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-(2,5-dioxopyrrol-1-yl)butanamide?

4-[[1-[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-propoxyethoxy)ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-(2,5-dioxopyrrol-1-yl)butanamide has a molecular weight of 1121.39 g/mol, XLogP of 10.11, 25 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[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-propoxyethoxy)ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-(2,5-dioxopyrrol-1-yl)butanamide is sourced from PubChem (CID 159138902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).