N-[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]-7,7-dimethyl-4-oxooctanamide

C59H64N4O9 — CID 158474204

About N-[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]-7,7-dimethyl-4-oxooctanamide

N-[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]-7,7-dimethyl-4-oxooctanamide (PubChem CID 158474204) has the molecular formula C59H64N4O9 and a molecular weight of 973.18 g/mol. Its IUPAC name is N-[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]-7,7-dimethyl-4-oxooctanamide.

Molecular Properties

• Compound Name: N-[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]-7,7-dimethyl-4-oxooctanamide
• PubChem CID: 158474204
• Molecular Formula: C59H64N4O9
• Molecular Weight: 973.18 g/mol
• Exact Mass: 972.47
• IUPAC Name: N-[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]-7,7-dimethyl-4-oxooctanamide
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CC4)cc(NC(=O)CCC(=O)CNC(=O)CCC(=O)CCC(C)(C)C)c1)CC[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C59H64N4O9/c1-36-24-48-39(14-16-44-28-41-10-6-8-12-50(41)62(44)57(48)68)30-52(36)71-34-37-25-38(27-43(26-37)61-56(67)21-19-47(65)33-60-55(66)20-18-46(64)22-23-59(2,3)4)35-72-54-31-40-15-17-45-29-42-11-7-9-13-51(42)63(45)58(69)49(40)32-53(54)70-5/h6-13,24-27,30-32,44-45H,14-23,28-29,33-35H2,1-5H3,(H,60,66)(H,61,67)/t44-,45-/m1/s1
• InChIKey: PHVPHPLAMDCHHK-GSFSDPDBSA-N
• XLogP: 9.78
• TPSA: 160.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.18
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]-7,7-dimethyl-4-oxooctanamide?

The IUPAC name of N-[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]-7,7-dimethyl-4-oxooctanamide (CID 158474204) is N-[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]-7,7-dimethyl-4-oxooctanamide.

What is the SMILES notation for N-[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]-7,7-dimethyl-4-oxooctanamide?

The canonical SMILES for N-[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]-7,7-dimethyl-4-oxooctanamide is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CC4)cc(NC(=O)CCC(=O)CNC(=O)CCC(=O)CCC(C)(C)C)c1)CC[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of N-[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]-7,7-dimethyl-4-oxooctanamide?

The InChIKey is PHVPHPLAMDCHHK-GSFSDPDBSA-N. The full InChI is InChI=1S/C59H64N4O9/c1-36-24-48-39(14-16-44-28-41-10-6-8-12-50(41)62(44)57(48)68)30-52(36)71-34-37-25-38(27-43(26-37)61-56(67)21-19-47(65)33-60-55(66)20-18-46(64)22-23-59(2,3)4)35-72-54-31-40-15-17-45-29-42-11-7-9-13-51(42)63(45)58(69)49(40)32-53(54)70-5/h6-13,24-27,30-32,44-45H,14-23,28-29,33-35H2,1-5H3,(H,60,66)(H,61,67)/t44-,45-/m1/s1.

What are the key properties of N-[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]-7,7-dimethyl-4-oxooctanamide?

N-[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]-7,7-dimethyl-4-oxooctanamide has a molecular weight of 973.18 g/mol, XLogP of 9.78, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]-7,7-dimethyl-4-oxooctanamide is sourced from PubChem (CID 158474204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).