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

C35H40N10O4 — CID 170326114

About N-[5-[[3-amino-3-[3-(dimethylamino)propylimino]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-[3-(dimethylamino)propylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 170326114) has the molecular formula C35H40N10O4 and a molecular weight of 664.77 g/mol. Its IUPAC name is N-[5-[[3-amino-3-[3-(dimethylamino)propylimino]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-[3-(dimethylamino)propylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide
• PubChem CID: 170326114
• Molecular Formula: C35H40N10O4
• Molecular Weight: 664.77 g/mol
• Exact Mass: 664.32
• IUPAC Name: N-[5-[[3-amino-3-[3-(dimethylamino)propylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide
• SMILES: CN(C)CCC/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(C=Cc4ccc5nonc5c4)cc3)cn2C)cn1C
• InChI: InChI=1S/C35H40N10O4/c1-43(2)17-5-15-37-32(36)14-16-38-34(47)30-19-27(22-44(30)3)40-35(48)31-20-26(21-45(31)4)39-33(46)25-11-8-23(9-12-25)6-7-24-10-13-28-29(18-24)42-49-41-28/h6-13,18-22H,5,14-17H2,1-4H3,(H2,36,37)(H,38,47)(H,39,46)(H,40,48)
• InChIKey: NYUNBYLVTRCJKO-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 177.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.77
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[3-(dimethylamino)propylimino]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-[3-(dimethylamino)propylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide (CID 170326114) is N-[5-[[3-amino-3-[3-(dimethylamino)propylimino]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-[3-(dimethylamino)propylimino]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-[3-(dimethylamino)propylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide is CN(C)CCC/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-[3-(dimethylamino)propylimino]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 NYUNBYLVTRCJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N10O4/c1-43(2)17-5-15-37-32(36)14-16-38-34(47)30-19-27(22-44(30)3)40-35(48)31-20-26(21-45(31)4)39-33(46)25-11-8-23(9-12-25)6-7-24-10-13-28-29(18-24)42-49-41-28/h6-13,18-22H,5,14-17H2,1-4H3,(H2,36,37)(H,38,47)(H,39,46)(H,40,48).

What are the key properties of N-[5-[[3-amino-3-[3-(dimethylamino)propylimino]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-[3-(dimethylamino)propylimino]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 664.77 g/mol, XLogP of 4.00, 14 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-[3-(dimethylamino)propylimino]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 170326114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).