4-[[4-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-4-oxobutan-2-yl]disulfanyl]-N-methylpentanamide

C55H60N4O8S2 — CID 159592109

About 4-[[4-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-4-oxobutan-2-yl]disulfanyl]-N-methylpentanamide

4-[[4-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-4-oxobutan-2-yl]disulfanyl]-N-methylpentanamide (PubChem CID 159592109) has the molecular formula C55H60N4O8S2 and a molecular weight of 969.24 g/mol. Its IUPAC name is 4-[[4-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-4-oxobutan-2-yl]disulfanyl]-N-methylpentanamide.

Molecular Properties

• Compound Name: 4-[[4-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-4-oxobutan-2-yl]disulfanyl]-N-methylpentanamide
• PubChem CID: 159592109
• Molecular Formula: C55H60N4O8S2
• Molecular Weight: 969.24 g/mol
• Exact Mass: 968.39
• IUPAC Name: 4-[[4-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-4-oxobutan-2-yl]disulfanyl]-N-methylpentanamide
• SMILES: CNC(=O)CCC(C)SSC(C)(C)CC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1
• InChI: InChI=1S/C55H60N4O8S2/c1-32-19-42-39(25-47(60)46-24-38-12-8-10-14-45(38)59(46)54(42)64)27-48(32)66-30-34-20-35(22-40(21-34)57-52(62)29-55(3,4)69-68-33(2)15-18-51(61)56-5)31-67-50-26-36-16-17-41-23-37-11-7-9-13-44(37)58(41)53(63)43(36)28-49(50)65-6/h7-14,19-22,26-28,33,41,46-47,60H,15-18,23-25,29-31H2,1-6H3,(H,56,61)(H,57,62)/t33?,41-,46+,47?/m1/s1
• InChIKey: VTALETYIRRYLJE-WFIBUHHDSA-N
• XLogP: 9.57
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.24
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-4-oxobutan-2-yl]disulfanyl]-N-methylpentanamide?

The IUPAC name of 4-[[4-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-4-oxobutan-2-yl]disulfanyl]-N-methylpentanamide (CID 159592109) is 4-[[4-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-4-oxobutan-2-yl]disulfanyl]-N-methylpentanamide.

What is the SMILES notation for 4-[[4-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-4-oxobutan-2-yl]disulfanyl]-N-methylpentanamide?

The canonical SMILES for 4-[[4-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-4-oxobutan-2-yl]disulfanyl]-N-methylpentanamide is CNC(=O)CCC(C)SSC(C)(C)CC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.

What is the InChIKey of 4-[[4-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-4-oxobutan-2-yl]disulfanyl]-N-methylpentanamide?

The InChIKey is VTALETYIRRYLJE-WFIBUHHDSA-N. The full InChI is InChI=1S/C55H60N4O8S2/c1-32-19-42-39(25-47(60)46-24-38-12-8-10-14-45(38)59(46)54(42)64)27-48(32)66-30-34-20-35(22-40(21-34)57-52(62)29-55(3,4)69-68-33(2)15-18-51(61)56-5)31-67-50-26-36-16-17-41-23-37-11-7-9-13-44(37)58(41)53(63)43(36)28-49(50)65-6/h7-14,19-22,26-28,33,41,46-47,60H,15-18,23-25,29-31H2,1-6H3,(H,56,61)(H,57,62)/t33?,41-,46+,47?/m1/s1.

What are the key properties of 4-[[4-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-4-oxobutan-2-yl]disulfanyl]-N-methylpentanamide?

4-[[4-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-4-oxobutan-2-yl]disulfanyl]-N-methylpentanamide has a molecular weight of 969.24 g/mol, XLogP of 9.57, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-4-oxobutan-2-yl]disulfanyl]-N-methylpentanamide is sourced from PubChem (CID 159592109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).