4-[4-[[4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(methylamino)ethyl]pyrrole-2-carboxamide

C39H48N8O6 — CID 145279784

About 4-[4-[[4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(methylamino)ethyl]pyrrole-2-carboxamide

4-[4-[[4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(methylamino)ethyl]pyrrole-2-carboxamide (PubChem CID 145279784) has the molecular formula C39H48N8O6 and a molecular weight of 724.86 g/mol. Its IUPAC name is 4-[4-[[4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(methylamino)ethyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(methylamino)ethyl]pyrrole-2-carboxamide
• PubChem CID: 145279784
• Molecular Formula: C39H48N8O6
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.37
• IUPAC Name: 4-[4-[[4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(methylamino)ethyl]pyrrole-2-carboxamide
• SMILES: CNCCNC(=O)c1cc(-c2ccc(NC(=O)c3cc(NC(=O)CCCOc4cc(/N=C/C5CCCN5C)c(C=O)cc4OC)cn3C)cc2)cn1C
• InChI: InChI=1S/C39H48N8O6/c1-40-14-15-41-38(50)33-18-27(23-46(33)3)26-10-12-29(13-11-26)44-39(51)34-20-30(24-47(34)4)43-37(49)9-7-17-53-36-21-32(28(25-48)19-35(36)52-5)42-22-31-8-6-16-45(31)2/h10-13,18-25,31,40H,6-9,14-17H2,1-5H3,(H,41,50)(H,43,49)(H,44,51)/b42-22+
• InChIKey: PTJFJPYZORJKPS-KZUBHAMTSA-N
• XLogP: 4.65
• TPSA: 160.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[4-[[4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(methylamino)ethyl]pyrrole-2-carboxamide?

The IUPAC name of 4-[4-[[4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(methylamino)ethyl]pyrrole-2-carboxamide (CID 145279784) is 4-[4-[[4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(methylamino)ethyl]pyrrole-2-carboxamide.

What is the SMILES notation for 4-[4-[[4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(methylamino)ethyl]pyrrole-2-carboxamide?

The canonical SMILES for 4-[4-[[4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(methylamino)ethyl]pyrrole-2-carboxamide is CNCCNC(=O)c1cc(-c2ccc(NC(=O)c3cc(NC(=O)CCCOc4cc(/N=C/C5CCCN5C)c(C=O)cc4OC)cn3C)cc2)cn1C.

What is the InChIKey of 4-[4-[[4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(methylamino)ethyl]pyrrole-2-carboxamide?

The InChIKey is PTJFJPYZORJKPS-KZUBHAMTSA-N. The full InChI is InChI=1S/C39H48N8O6/c1-40-14-15-41-38(50)33-18-27(23-46(33)3)26-10-12-29(13-11-26)44-39(51)34-20-30(24-47(34)4)43-37(49)9-7-17-53-36-21-32(28(25-48)19-35(36)52-5)42-22-31-8-6-16-45(31)2/h10-13,18-25,31,40H,6-9,14-17H2,1-5H3,(H,41,50)(H,43,49)(H,44,51)/b42-22+.

What are the key properties of 4-[4-[[4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(methylamino)ethyl]pyrrole-2-carboxamide?

4-[4-[[4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(methylamino)ethyl]pyrrole-2-carboxamide has a molecular weight of 724.86 g/mol, XLogP of 4.65, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(methylamino)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 145279784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).