4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]butanamide

C59H70N6O10S2 — CID 89044274

About 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]butanamide

4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]butanamide (PubChem CID 89044274) has the molecular formula C59H70N6O10S2 and a molecular weight of 1087.37 g/mol. Its IUPAC name is 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]butanamide.

Molecular Properties

• Compound Name: 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]butanamide
• PubChem CID: 89044274
• Molecular Formula: C59H70N6O10S2
• Molecular Weight: 1087.37 g/mol
• Exact Mass: 1086.46
• IUPAC Name: 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]butanamide
• SMILES: C=Nc1cc(OCc2cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(N(CCCC(=O)N(C)CC(C)(C)SSC)CCOCCOCCOC)c2)c(OC)cc1C(=O)N1CCc2ccccc21
• InChI: InChI=1S/C59H70N6O10S2/c1-59(2,77-76-8)39-62(4)56(66)18-13-20-63(22-23-72-26-27-73-25-24-69-5)44-29-40(37-74-54-34-48(60-3)46(32-52(54)70-6)57(67)64-21-19-42-14-9-11-16-50(42)64)28-41(30-44)38-75-55-35-49-47(33-53(55)71-7)58(68)65-45(36-61-49)31-43-15-10-12-17-51(43)65/h9-12,14-17,28-30,32-36,45H,3,13,18-27,31,37-39H2,1-2,4-8H3/t45-/m0/s1
• InChIKey: DEEKVJSZMJCRBC-GWHBCOKCSA-N
• XLogP: 10.20
• TPSA: 153.50 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.37
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]butanamide?

The IUPAC name of 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]butanamide (CID 89044274) is 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]butanamide.

What is the SMILES notation for 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]butanamide?

The canonical SMILES for 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]butanamide is C=Nc1cc(OCc2cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(N(CCCC(=O)N(C)CC(C)(C)SSC)CCOCCOCCOC)c2)c(OC)cc1C(=O)N1CCc2ccccc21.

What is the InChIKey of 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]butanamide?

The InChIKey is DEEKVJSZMJCRBC-GWHBCOKCSA-N. The full InChI is InChI=1S/C59H70N6O10S2/c1-59(2,77-76-8)39-62(4)56(66)18-13-20-63(22-23-72-26-27-73-25-24-69-5)44-29-40(37-74-54-34-48(60-3)46(32-52(54)70-6)57(67)64-21-19-42-14-9-11-16-50(42)64)28-41(30-44)38-75-55-35-49-47(33-53(55)71-7)58(68)65-45(36-61-49)31-43-15-10-12-17-51(43)65/h9-12,14-17,28-30,32-36,45H,3,13,18-27,31,37-39H2,1-2,4-8H3/t45-/m0/s1.

What are the key properties of 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]butanamide?

4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]butanamide has a molecular weight of 1087.37 g/mol, XLogP of 10.20, 28 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]butanamide is sourced from PubChem (CID 89044274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).