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

C37H41N9O5 — CID 170325997

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

N-[5-[[3-amino-3-[2-(oxan-4-yl)ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 170325997) has the molecular formula C37H41N9O5 and a molecular weight of 691.79 g/mol. Its IUPAC name is N-[5-[[3-amino-3-[2-(oxan-4-yl)ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[3-amino-3-[2-(oxan-4-yl)ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide
• PubChem CID: 170325997
• Molecular Formula: C37H41N9O5
• Molecular Weight: 691.79 g/mol
• Exact Mass: 691.32
• IUPAC Name: N-[5-[[3-amino-3-[2-(oxan-4-yl)ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide
• SMILES: Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc5nonc5c4)cc3)cn2C)cc1C(=O)NCC/C(N)=N/CCC1CCOCC1
• InChI: InChI=1S/C37H41N9O5/c1-45-23-29(20-32(45)36(48)40-16-12-34(38)39-15-11-25-13-17-50-18-14-25)42-37(49)33-21-28(22-46(33)2)41-35(47)27-8-5-24(6-9-27)3-4-26-7-10-30-31(19-26)44-51-43-30/h3-10,19-23,25H,11-18H2,1-2H3,(H2,38,39)(H,40,48)(H,41,47)(H,42,49)/b4-3+
• InChIKey: HVQRWSCCJSWGLE-ONEGZZNKSA-N
• XLogP: 4.87
• TPSA: 183.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.79
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of N-[5-[[3-amino-3-[2-(oxan-4-yl)ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide (CID 170325997) is N-[5-[[3-amino-3-[2-(oxan-4-yl)ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-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-(oxan-4-yl)ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for N-[5-[[3-amino-3-[2-(oxan-4-yl)ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc5nonc5c4)cc3)cn2C)cc1C(=O)NCC/C(N)=N/CCC1CCOCC1.

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

The InChIKey is HVQRWSCCJSWGLE-ONEGZZNKSA-N. The full InChI is InChI=1S/C37H41N9O5/c1-45-23-29(20-32(45)36(48)40-16-12-34(38)39-15-11-25-13-17-50-18-14-25)42-37(49)33-21-28(22-46(33)2)41-35(47)27-8-5-24(6-9-27)3-4-26-7-10-30-31(19-26)44-51-43-30/h3-10,19-23,25H,11-18H2,1-2H3,(H2,38,39)(H,40,48)(H,41,47)(H,42,49)/b4-3+.

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

N-[5-[[3-amino-3-[2-(oxan-4-yl)ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 691.79 g/mol, XLogP of 4.87, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-amino-3-[2-(oxan-4-yl)ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 170325997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).