N-[5-[[3-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide

C37H43N9O7 — CID 175959468

About N-[5-[[3-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide

N-[5-[[3-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 175959468) has the molecular formula C37H43N9O7 and a molecular weight of 725.81 g/mol. Its IUPAC name is N-[5-[[3-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[3-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide
• PubChem CID: 175959468
• Molecular Formula: C37H43N9O7
• Molecular Weight: 725.81 g/mol
• Exact Mass: 725.33
• IUPAC Name: N-[5-[[3-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide
• SMILES: COCCOCCOCC/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(C=Cc4ccc5nonc5c4)cc3)cn2C)cn1C
• InChI: InChI=1S/C37H43N9O7/c1-45-24-29(21-32(45)36(48)40-13-12-34(38)39-14-15-51-18-19-52-17-16-50-3)42-37(49)33-22-28(23-46(33)2)41-35(47)27-9-6-25(7-10-27)4-5-26-8-11-30-31(20-26)44-53-43-30/h4-11,20-24H,12-19H2,1-3H3,(H2,38,39)(H,40,48)(H,41,47)(H,42,49)
• InChIKey: JBZJLHXMXMAPQT-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 202.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.81
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[5-[[3-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide?

The IUPAC name of N-[5-[[3-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide (CID 175959468) is N-[5-[[3-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for N-[5-[[3-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for N-[5-[[3-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide is COCCOCCOCC/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(C=Cc4ccc5nonc5c4)cc3)cn2C)cn1C.

What is the InChIKey of N-[5-[[3-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide?

The InChIKey is JBZJLHXMXMAPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N9O7/c1-45-24-29(21-32(45)36(48)40-13-12-34(38)39-14-15-51-18-19-52-17-16-50-3)42-37(49)33-22-28(23-46(33)2)41-35(47)27-9-6-25(7-10-27)4-5-26-8-11-30-31(20-26)44-53-43-30/h4-11,20-24H,12-19H2,1-3H3,(H2,38,39)(H,40,48)(H,41,47)(H,42,49).

What are the key properties of N-[5-[[3-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide?

N-[5-[[3-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 725.81 g/mol, XLogP of 3.73, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 175959468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).