4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-piperidin-1-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

C35H37N9O4 — CID 170326117

About 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-piperidin-1-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-piperidin-1-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 170326117) has the molecular formula C35H37N9O4 and a molecular weight of 647.74 g/mol. Its IUPAC name is 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-piperidin-1-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-piperidin-1-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 170326117
• Molecular Formula: C35H37N9O4
• Molecular Weight: 647.74 g/mol
• Exact Mass: 647.30
• IUPAC Name: 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-piperidin-1-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
• SMILES: [H]/N=C(/CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc5nonc5c4)cc3)cn2C)cn1C)N1CCCCC1
• InChI: InChI=1S/C35H37N9O4/c1-42-22-27(19-30(42)34(46)37-15-14-32(36)44-16-4-3-5-17-44)39-35(47)31-20-26(21-43(31)2)38-33(45)25-11-8-23(9-12-25)6-7-24-10-13-28-29(18-24)41-48-40-28/h6-13,18-22,36H,3-5,14-17H2,1-2H3,(H,37,46)(H,38,45)(H,39,47)/b7-6+,36-32-
• InChIKey: FOUZMMJAZSXRQW-BYDSWZGXSA-N
• XLogP: 5.16
• TPSA: 163.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.74
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-piperidin-1-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-piperidin-1-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (CID 170326117) is 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-piperidin-1-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-piperidin-1-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-piperidin-1-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is [H]/N=C(/CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc5nonc5c4)cc3)cn2C)cn1C)N1CCCCC1.

What is the InChIKey of 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-piperidin-1-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

The InChIKey is FOUZMMJAZSXRQW-BYDSWZGXSA-N. The full InChI is InChI=1S/C35H37N9O4/c1-42-22-27(19-30(42)34(46)37-15-14-32(36)44-16-4-3-5-17-44)39-35(47)31-20-26(21-43(31)2)38-33(45)25-11-8-23(9-12-25)6-7-24-10-13-28-29(18-24)41-48-40-28/h6-13,18-22,36H,3-5,14-17H2,1-2H3,(H,37,46)(H,38,45)(H,39,47)/b7-6+,36-32-.

What are the key properties of 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-piperidin-1-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-piperidin-1-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 647.74 g/mol, XLogP of 5.16, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-piperidin-1-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 170326117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).