N-[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]phenyl]-N-(2-methoxyethyl)-4-methyl-4-methylsulfanylpentanamide

C53H56N4O7S — CID 147769707

About N-[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]phenyl]-N-(2-methoxyethyl)-4-methyl-4-methylsulfanylpentanamide

N-[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]phenyl]-N-(2-methoxyethyl)-4-methyl-4-methylsulfanylpentanamide (PubChem CID 147769707) has the molecular formula C53H56N4O7S and a molecular weight of 893.12 g/mol. Its IUPAC name is N-[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]phenyl]-N-(2-methoxyethyl)-4-methyl-4-methylsulfanylpentanamide.

Molecular Properties

• Compound Name: N-[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]phenyl]-N-(2-methoxyethyl)-4-methyl-4-methylsulfanylpentanamide
• PubChem CID: 147769707
• Molecular Formula: C53H56N4O7S
• Molecular Weight: 893.12 g/mol
• Exact Mass: 892.39
• IUPAC Name: N-[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]phenyl]-N-(2-methoxyethyl)-4-methyl-4-methylsulfanylpentanamide
• SMILES: COCCN(C(=O)CCC(C)(C)SC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1
• InChI: InChI=1S/C53H56N4O7S/c1-33-21-42-36(15-16-39-25-37-11-7-9-13-45(37)56(39)51(42)59)27-47(33)63-31-34-22-35(24-40(23-34)55(19-20-61-4)50(58)17-18-53(2,3)65-6)32-64-49-29-44-43(28-48(49)62-5)52(60)57-41(30-54-44)26-38-12-8-10-14-46(38)57/h7-14,21-24,27-30,39,41H,15-20,25-26,31-32H2,1-6H3/t39-,41+/m1/s1
• InChIKey: HFRPZVMGKKMPEA-CDRXVHRCSA-N
• XLogP: 9.87
• TPSA: 110.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.12
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[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]phenyl]-N-(2-methoxyethyl)-4-methyl-4-methylsulfanylpentanamide?

The IUPAC name of N-[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]phenyl]-N-(2-methoxyethyl)-4-methyl-4-methylsulfanylpentanamide (CID 147769707) is N-[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]phenyl]-N-(2-methoxyethyl)-4-methyl-4-methylsulfanylpentanamide.

What is the SMILES notation for N-[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]phenyl]-N-(2-methoxyethyl)-4-methyl-4-methylsulfanylpentanamide?

The canonical SMILES for N-[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]phenyl]-N-(2-methoxyethyl)-4-methyl-4-methylsulfanylpentanamide is COCCN(C(=O)CCC(C)(C)SC)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 N-[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]phenyl]-N-(2-methoxyethyl)-4-methyl-4-methylsulfanylpentanamide?

The InChIKey is HFRPZVMGKKMPEA-CDRXVHRCSA-N. The full InChI is InChI=1S/C53H56N4O7S/c1-33-21-42-36(15-16-39-25-37-11-7-9-13-45(37)56(39)51(42)59)27-47(33)63-31-34-22-35(24-40(23-34)55(19-20-61-4)50(58)17-18-53(2,3)65-6)32-64-49-29-44-43(28-48(49)62-5)52(60)57-41(30-54-44)26-38-12-8-10-14-46(38)57/h7-14,21-24,27-30,39,41H,15-20,25-26,31-32H2,1-6H3/t39-,41+/m1/s1.

What are the key properties of N-[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]phenyl]-N-(2-methoxyethyl)-4-methyl-4-methylsulfanylpentanamide?

N-[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]phenyl]-N-(2-methoxyethyl)-4-methyl-4-methylsulfanylpentanamide has a molecular weight of 893.12 g/mol, XLogP of 9.87, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]phenyl]-N-(2-methoxyethyl)-4-methyl-4-methylsulfanylpentanamide is sourced from PubChem (CID 147769707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).