4-[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid

C54H60N4O9 — CID 161110588

About 4-[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid

4-[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid (PubChem CID 161110588) has the molecular formula C54H60N4O9 and a molecular weight of 909.09 g/mol. Its IUPAC name is 4-[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid
• PubChem CID: 161110588
• Molecular Formula: C54H60N4O9
• Molecular Weight: 909.09 g/mol
• Exact Mass: 908.44
• IUPAC Name: 4-[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid
• SMILES: CCCOCCOCCN(CCCC(=O)O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2CC3)c1
• InChI: InChI=1S/C54H60N4O9/c1-4-19-64-21-22-65-20-18-56(17-9-14-52(59)60)42-25-36(33-66-49-31-46-45(23-35(49)2)54(62)58-43(32-55-46)28-40-11-6-8-13-48(40)58)24-37(26-42)34-67-51-29-38-15-16-41-27-39-10-5-7-12-47(39)57(41)53(61)44(38)30-50(51)63-3/h5-8,10-13,23-26,29-31,41,43,55H,4,9,14-22,27-28,32-34H2,1-3H3,(H,59,60)/t41?,43-/m0/s1
• InChIKey: WURZJGJKPOPRIE-FMMKXHLHSA-N
• XLogP: 8.79
• TPSA: 139.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.09
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid?

The IUPAC name of 4-[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid (CID 161110588) is 4-[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid.

What is the SMILES notation for 4-[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid?

The canonical SMILES for 4-[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid is CCCOCCOCCN(CCCC(=O)O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2CC3)c1.

What is the InChIKey of 4-[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid?

The InChIKey is WURZJGJKPOPRIE-FMMKXHLHSA-N. The full InChI is InChI=1S/C54H60N4O9/c1-4-19-64-21-22-65-20-18-56(17-9-14-52(59)60)42-25-36(33-66-49-31-46-45(23-35(49)2)54(62)58-43(32-55-46)28-40-11-6-8-13-48(40)58)24-37(26-42)34-67-51-29-38-15-16-41-27-39-10-5-7-12-47(39)57(41)53(61)44(38)30-50(51)63-3/h5-8,10-13,23-26,29-31,41,43,55H,4,9,14-22,27-28,32-34H2,1-3H3,(H,59,60)/t41?,43-/m0/s1.

What are the key properties of 4-[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid?

4-[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid has a molecular weight of 909.09 g/mol, XLogP of 8.79, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid is sourced from PubChem (CID 161110588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).