4-[1-formyl-2-[[4-methoxy-5-[5-[[2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylphenyl]iminomethyl]-2,3-dihydropyrrol-4-yl]benzoic acid

C47H49N5O8 — CID 134423572

About 4-[1-formyl-2-[[4-methoxy-5-[5-[[2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylphenyl]iminomethyl]-2,3-dihydropyrrol-4-yl]benzoic acid

4-[1-formyl-2-[[4-methoxy-5-[5-[[2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylphenyl]iminomethyl]-2,3-dihydropyrrol-4-yl]benzoic acid (PubChem CID 134423572) has the molecular formula C47H49N5O8 and a molecular weight of 811.94 g/mol. Its IUPAC name is 4-[1-formyl-2-[[4-methoxy-5-[5-[[2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylphenyl]iminomethyl]-2,3-dihydropyrrol-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-formyl-2-[[4-methoxy-5-[5-[[2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylphenyl]iminomethyl]-2,3-dihydropyrrol-4-yl]benzoic acid
• PubChem CID: 134423572
• Molecular Formula: C47H49N5O8
• Molecular Weight: 811.94 g/mol
• Exact Mass: 811.36
• IUPAC Name: 4-[1-formyl-2-[[4-methoxy-5-[5-[[2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylphenyl]iminomethyl]-2,3-dihydropyrrol-4-yl]benzoic acid
• SMILES: CNCc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc(/N=C/C6CC(c7ccc(C(=O)O)cc7)=CN6C=O)c(C)cc5OC)cc4N=CC3C2)cc1
• InChI: InChI=1S/C47H49N5O8/c1-30-18-42(57-3)44(22-40(30)49-25-37-19-35(27-51(37)29-53)33-12-14-34(15-13-33)47(55)56)59-16-6-5-7-17-60-45-23-41-39(21-43(45)58-4)46(54)52-28-36(20-38(52)26-50-41)32-10-8-31(9-11-32)24-48-2/h8-15,18,21-23,25-29,37-38,48H,5-7,16-17,19-20,24H2,1-4H3,(H,55,56)/b49-25+
• InChIKey: GYTSMBWASHNELR-ROKRGEHNSA-N
• XLogP: 8.00
• TPSA: 151.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.94
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-formyl-2-[[4-methoxy-5-[5-[[2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylphenyl]iminomethyl]-2,3-dihydropyrrol-4-yl]benzoic acid?

The IUPAC name of 4-[1-formyl-2-[[4-methoxy-5-[5-[[2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylphenyl]iminomethyl]-2,3-dihydropyrrol-4-yl]benzoic acid (CID 134423572) is 4-[1-formyl-2-[[4-methoxy-5-[5-[[2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylphenyl]iminomethyl]-2,3-dihydropyrrol-4-yl]benzoic acid.

What is the SMILES notation for 4-[1-formyl-2-[[4-methoxy-5-[5-[[2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylphenyl]iminomethyl]-2,3-dihydropyrrol-4-yl]benzoic acid?

The canonical SMILES for 4-[1-formyl-2-[[4-methoxy-5-[5-[[2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylphenyl]iminomethyl]-2,3-dihydropyrrol-4-yl]benzoic acid is CNCc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc(/N=C/C6CC(c7ccc(C(=O)O)cc7)=CN6C=O)c(C)cc5OC)cc4N=CC3C2)cc1.

What is the InChIKey of 4-[1-formyl-2-[[4-methoxy-5-[5-[[2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylphenyl]iminomethyl]-2,3-dihydropyrrol-4-yl]benzoic acid?

The InChIKey is GYTSMBWASHNELR-ROKRGEHNSA-N. The full InChI is InChI=1S/C47H49N5O8/c1-30-18-42(57-3)44(22-40(30)49-25-37-19-35(27-51(37)29-53)33-12-14-34(15-13-33)47(55)56)59-16-6-5-7-17-60-45-23-41-39(21-43(45)58-4)46(54)52-28-36(20-38(52)26-50-41)32-10-8-31(9-11-32)24-48-2/h8-15,18,21-23,25-29,37-38,48H,5-7,16-17,19-20,24H2,1-4H3,(H,55,56)/b49-25+.

What are the key properties of 4-[1-formyl-2-[[4-methoxy-5-[5-[[2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylphenyl]iminomethyl]-2,3-dihydropyrrol-4-yl]benzoic acid?

4-[1-formyl-2-[[4-methoxy-5-[5-[[2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylphenyl]iminomethyl]-2,3-dihydropyrrol-4-yl]benzoic acid has a molecular weight of 811.94 g/mol, XLogP of 8.00, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-formyl-2-[[4-methoxy-5-[5-[[2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylphenyl]iminomethyl]-2,3-dihydropyrrol-4-yl]benzoic acid is sourced from PubChem (CID 134423572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).